data_ZnCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   5.79
_cell_angle_alpha   108.19
_cell_angle_beta   108.19
_cell_angle_gamma   34.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCr2
_chemical_formula_sum   'Zn2 Cr4'
_cell_volume   74.93
_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
  Zn  Zn4  1  0.09  0.0  1.0  1.0
  Zn  Zn5  1  0.43  0.0  0.47  1.0
  Cr  Cr0  1  0.27  0.0  1.0  1.0
  Cr  Cr1  1  0.41  0.0  0.04  1.0
  Cr  Cr2  1  0.11  0.0  0.43  1.0
  Cr  Cr3  1  0.25  0.0  0.47  1.0

data_ZnCr2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.91
_cell_length_b   4.92
_cell_length_c   5.79
_cell_angle_alpha   108.19
_cell_angle_beta   90.0
_cell_angle_gamma   107.21
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZnCr2
_chemical_formula_sum   'Zn2 Cr4'
_cell_volume   74.93
_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
  Zn  Zn0  2  0.0  0.33  0.27  1.0
  Cr  Cr1  2  0.0  0.35  0.69  1.0
  Cr  Cr2  2  0.0  0.49  0.74  1.0

Zn Zn Cr Cr Cr Cr
Zn Zn Cr Cr Cr Cr 0 2 o o o 1 5 o o o 2 3 o o + 4 5 o o o 