data_ZnCr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   132.48
_cell_angle_beta   132.48
_cell_angle_gamma   69.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCr2Cl
_chemical_formula_sum   'Zn1 Cr2 Cl1'
_cell_volume   54.9
_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  0.89  0.93  1.0
  Cr  Cr1  1  0.89  0.0  0.93  1.0
  Cr  Cr2  1  0.0  0.0  0.85  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_ZnCr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   3.78
_cell_length_c   4.69
_cell_angle_alpha   113.76
_cell_angle_beta   113.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCr2Cl
_chemical_formula_sum   'Zn1 Cr2 Cl1'
_cell_volume   54.9
_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  0.04  0.93  0.04  1.0
  Cr  Cr1  1  0.85  0.85  0.85  1.0
  Cr  Cr2  1  0.93  0.04  0.04  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Zn Cr Cr Cl
Zn Cr Cr Cl 0 3 o + + 0 2 o + o 1 3 + o + 1 2 + o o 2 3 o o + 