data_ZnCr2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   131.52
_cell_angle_beta   131.52
_cell_angle_gamma   70.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCr2Si
_chemical_formula_sum   'Zn1 Cr2 Si1'
_cell_volume   50.33
_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  0.67  1.0
  Cr  Cr0  1  0.0  0.85  0.84  1.0
  Cr  Cr1  1  0.85  0.0  0.84  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_ZnCr2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   4.51
_cell_angle_alpha   90.0
_cell_angle_beta   125.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZnCr2Si
_chemical_formula_sum   'Zn2 Cr4 Si2'
_cell_volume   100.66
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.33  0.0  0.33  1.0
  Cr  Cr1  4  0.09  0.07  0.02  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0

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