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Standardize cif example in parsnip module
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janbridley committed Jan 18, 2025
commit 7f85d289d9365732725c2712c52096cb5656b787
47 changes: 32 additions & 15 deletions parsnip/parsnip.py
Original file line number Diff line number Diff line change
Expand Up @@ -19,28 +19,45 @@

.. code-block:: text

# Key-value pairs describing the unit cell:
_cell_length_a 5.40
_cell_length_b 3.43
_cell_length_c 5.08
# A header describing this portion of the file
data_cif_Cu-FCC

# Several key-value pairs
_journal_year 1999
_journal_page_first 0
_journal_page_last 123

_chemical_name_mineral 'Copper FCC'
_chemical_formula_sum 'Cu'

# Key-value pairs describing the unit cell (Å and °)
_cell_length_a 3.6
_cell_length_b 3.6
_cell_length_c 3.6
_cell_angle_alpha 90.0
_cell_angle_beta 132.3
_cell_angle_beta 90.0
_cell_angle_gamma 90.0

# A table with two columns and eight rows:
# A table with 6 columns and one row
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_Wyckoff_label
Cu1 0.0000000000 0.0000000000 0.0000000000 Cu a

_symmetry_space_group_name_H-M 'Fm-3m' # One more key-value pair

# A table with two columns and four rows:
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z

_symmetry_space_group_name_H-M 'C2 / m' # One more key-value pair
96 z,y+1/2,x+1/2
118 z+1/2,-y,x+1/2
192 z+1/2,y+1/2,x


.. _key: https://www.iucr.org/resources/cif/spec/version1.1/cifsyntax#definitions
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