Restore trailing spaces to downloaded CIF files

.pre-commit-config.yaml

@@ -7,6 +7,7 @@ repos:
     hooks:
       - id: end-of-file-fixer
       - id: trailing-whitespace
+        exclude: tests/sample_data
       - id: check-builtin-literals
       - id: check-executables-have-shebangs
       - id: check-json

tests/sample_data/AFLOW_mC24.cif

@@ -10,7 +10,7 @@
 # S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 3,
 # Comp. Mat. Sci. 199, 110450 (2021). (doi=10.1016/j.commatsci.2021.110450)
 
-# CIF file
+# CIF file 
 data_findsym-output
 _audit_creation_method FINDSYM
 
@@ -37,7 +37,7 @@ _publ_Section_title
 ;
 
 # Found in The American Mineralogist Crystal Structure Database, 2003
-
+ 
 _aflow_title 'Clinocervantite ($\beta$-Sb$_{2}$O$_{4}$) Structure'
 _aflow_proto 'A2B_mC24_15_2f_ce'
 _aflow_params 'a,b/a,c/a,\beta,y_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4}'
@@ -47,13 +47,14 @@ _aflow_Pearson 'mC24'
 
 _symmetry_space_group_name_H-M "C 1 2/c 1"
 _symmetry_Int_Tables_number 15
-
+ 
 _cell_length_a    12.06100
 _cell_length_b    4.83600
 _cell_length_c    5.38300
 _cell_angle_alpha 90.00000
 _cell_angle_beta  103.12000
 _cell_angle_gamma 90.00000
+
 
 loop_
 _space_group_symop_id
@@ -66,7 +67,7 @@ _space_group_symop_operation_xyz
 6 -x+1/2,y+1/2,-z+1/2
 7 -x+1/2,-y+1/2,-z
 8 x+1/2,-y+1/2,z+1/2
-
+ 
 loop_
 _atom_site_label
 _atom_site_type_symbol

tests/sample_data/B-IncStrDb_Ccmm.cif

@@ -32,15 +32,15 @@ loop_
   'Overeijnder, H.'
   'Tuinstra, F.'
 
-_publ_section_title
+_publ_section_title               
 ;The average structure of K~2~MoO~4~ in the incommensurate phase at 633K
 ;
 
 _exptl_crystal_type_of_structure   cryst
 _diffrn_ambient_temperature       633
 _diffrn_source                    x-ray
 
-_exptl_special_details
+_exptl_special_details 
 ;Guinier-Lenne camera. Peak intensities estimated with an optical densitometer
 ;
 

tests/sample_data/CCDC_1446529_Pm-3m.cif

@@ -1,16 +1,16 @@
-#######################################################################
-#
-# This file contains crystal structure data downloaded from the
-# Cambridge Structural Database (CSD) hosted by the Cambridge
+####################################################################### 
+# 
+# This file contains crystal structure data downloaded from the 
+# Cambridge Structural Database (CSD) hosted by the Cambridge 
 # Crystallographic Data Centre (CCDC).
-#
-# Full information about CCDC data access policies and citation
-# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
-#
-# Audit and citation data items may have been added by the CCDC.
-# Please retain this information to preserve the provenance of
-# this file and to allow appropriate attribution of the data.
-#
+# 
+# Full information about CCDC data access policies and citation 
+# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
+# 
+# Audit and citation data items may have been added by the CCDC. 
+# Please retain this information to preserve the provenance of 
+# this file and to allow appropriate attribution of the data. 
+# 
 #######################################################################
 
 data_MAPbBr3_RT
@@ -21,9 +21,9 @@ _citation_id
 _citation_doi
 _citation_year
 1 10.1021/acscentsci.6b00055 2016
-_audit_update_record
+_audit_update_record             
 ;
-2016-01-10 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
+2016-01-10 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
 ;
 
 _audit_creation_method           SHELXL-2014/7
@@ -52,7 +52,7 @@ _space_group_IT_number           221
 _space_group_name_H-M_alt        'P m -3 m'
 _space_group_name_Hall           '-P 4 2 3'
 
-_shelx_space_group_comment
+_shelx_space_group_comment       
 ;
 The symmetry employed for this shelxl refinement is uniquely defined
 by the following loop, which should always be used as a source of
@@ -146,7 +146,7 @@ _exptl_absorpt_special_details   ?
 _diffrn_ambient_temperature      296(2)
 _diffrn_radiation_wavelength     0.7293
 _diffrn_radiation_type           synchrotron
-_diffrn_source
+_diffrn_source                   
 ;
 Advanced Light Source, station 11.3.1
 ;
@@ -179,11 +179,11 @@ _reflns_Friedel_coverage         0.000
 _reflns_Friedel_fraction_max     .
 _reflns_Friedel_fraction_full    .
 
-_reflns_special_details
+_reflns_special_details          
 ;
  Reflections were merged by SHELXL according to the crystal
  class for the calculation of statistics and refinement.
-
+ 
  _reflns_Friedel_fraction is defined as the number of unique
  Friedel pairs measured divided by the number that would be
  possible theoretically, ignoring centric projections and
@@ -195,27 +195,27 @@ _computing_cell_refinement       'SAINT V8.34A(Bruker, 2013)'
 _computing_data_reduction        SAINT
 _computing_structure_solution    'SHELXT (Sheldrick, 2012)'
 _computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
-_computing_molecular_graphics
+_computing_molecular_graphics    
 ;
      	SHELXTL 5.1, XP (Sheldrick, 1994)
 	ShelXle Rev 699 (Hubschle, 2011)
 	WinCoot, (P.Emsley, B.Lohkamp W.G.Scott and K.Cowtand, 2010)
 ;
 _computing_publication_material  SHELXL-2014/7
-_refine_special_details
+_refine_special_details          
 ;
 Hydrogen atoms were not found in the difference map, so were not refined
-in the structure.
+in the structure. 
 
-The methylammonium positions were found in the difference map.
+The methylammonium positions were found in the difference map. 
 The carbon and the nitrogens share the same position in all three sites.
 They were refined with EADP & EXYZ. A DFIX was initially used, but then as
-the refinement progressed, a SADI was employed over all three.
+the refinement progressed, a SADI was employed over all three. 
 ;
 _refine_ls_structure_factor_coef Fsqd
 _refine_ls_matrix_type           full
 _refine_ls_weighting_scheme      calc
-_refine_ls_weighting_details
+_refine_ls_weighting_details     
 'w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+0.0660P] where P=(Fo^2^+2Fc^2^)/3'
 _atom_sites_solution_primary     'intrinsic phasing'
 _atom_sites_solution_secondary   difmap
@@ -271,7 +271,7 @@ _atom_site_aniso_U_12
 Pb01 0.02551(17) 0.02551(17) 0.02551(17) 0.000 0.000 0.000
 Br02 0.0222(5) 0.1364(11) 0.1364(11) 0.000 0.000 0.000
 
-_geom_special_details
+_geom_special_details            
 ;
  All esds (except the esd in the dihedral angle between two l.s. planes)
  are estimated using the full covariance matrix.  The cell esds are taken
@@ -535,7 +535,7 @@ _refine_diff_density_max         0.464
 _refine_diff_density_min         -0.593
 _refine_diff_density_rms         0.151
 
-_shelx_res_file
+_shelx_res_file                  
 ;
 
     sad_a.res created by SHELXL-2014/7
@@ -656,10 +656,10 @@ _shelx_res_checksum              94550
 
 # start Validation Reply Form
 
-_vrf_PLAT973_I
+_vrf_PLAT973_I                   
 ;
 PROBLEM: Check Calcd Positive Residual Density on Pb01 2.62 eA-3
 RESPONSE: Disorder in this site should have been seen in related disorders,
-and as it is less than 3% of a Pb, it was left alone.
+and as it is less than 3% of a Pb, it was left alone. 
 
 ;

tests/sample_data/COD_1540955_aP16.cif

@@ -1,11 +1,3 @@
-# Data taken from COD (Crystallography Open Database)
-# All credit goes to the following:
-# Grazulis, S., Chateigner, D., Downs, R. T., Yokochi, A. T., Quiros, M., Lutterotti,
-# L., Manakova, E., Butkus, J., Moeck, P. & Le Bail, A. (2009). Crystallography Open
-# Database – an open-access collection of crystal structures. Journal of Applied
-# Crystallography, 42, 726-729.
-
-
 #------------------------------------------------------------------------------
 #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
 #$Revision: 176429 $