data_ZnCr2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   141.96
_cell_angle_beta   129.23
_cell_angle_gamma   65.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCr2Si
_chemical_formula_sum   'Zn1 Cr2 Si1'
_cell_volume   49.1
_cell_formula_units_Z   1
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
  Zn  Zn3  1  0.0  0.0  0.97  1.0
  Cr  Cr0  1  0.53  0.0  0.93  1.0
  Cr  Cr1  1  0.0  0.02  0.03  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_ZnCr2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.04
_cell_length_c   4.71
_cell_angle_alpha   115.39
_cell_angle_beta   109.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCr2Si
_chemical_formula_sum   'Zn1 Cr2 Si1'
_cell_volume   49.1
_cell_formula_units_Z   1
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
  Zn  Zn0  1  0.0  0.97  0.97  1.0
  Cr  Cr1  1  0.0  0.93  0.4  1.0
  Cr  Cr2  1  0.98  0.02  0.02  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

Zn Cr Cr Si
Zn Cr Cr Si 0 3 o o + 0 1 - o o 1 3 + o + 1 2 + o + 2 3 o o o 