data_CrSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   3.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   143.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSi
_chemical_formula_sum   'Cr2 Si2'
_cell_volume   48.02
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cr  Cr0  1  0.42  0.81  0.95  1.0
  Cr  Cr1  1  0.42  0.19  0.98  1.0
  Si  Si2  1  0.42  0.48  0.95  1.0
  Si  Si3  1  0.42  0.52  0.98  1.0

data_CrSi
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.84
_cell_length_b   3.94
_cell_length_c   4.52
_cell_angle_alpha   90.0
_cell_angle_beta   108.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CrSi
_chemical_formula_sum   'Cr2 Si2'
_cell_volume   48.02
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cr  Cr0  2  0.19  0.98  0.69  1.0
  Si  Si1  2  0.48  0.02  0.98  1.0

Cr Cr Si Si
Cr Cr Si Si 0 3 o o o 0 2 o o o 1 2 o o o 1 3 o o o 2 3 o o o 