data_ZnCr2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.41
_cell_angle_alpha   109.97
_cell_angle_beta   109.97
_cell_angle_gamma   34.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCr2Ir
_chemical_formula_sum   'Zn1 Cr2 Ir1'
_cell_volume   52.54
_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  0.13  0.0  0.12  1.0
  Cr  Cr0  1  0.21  0.0  0.09  1.0
  Cr  Cr1  1  0.23  0.0  0.97  1.0
  Ir  Ir2  1  0.62  0.0  1.0  1.0

data_ZnCr2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   4.41
_cell_length_c   4.74
_cell_angle_alpha   109.97
_cell_angle_beta   107.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCr2Ir
_chemical_formula_sum   'Zn1 Cr2 Ir1'
_cell_volume   52.54
_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  0.12  0.13  1.0
  Cr  Cr1  1  0.0  0.09  0.21  1.0
  Cr  Cr2  1  0.0  0.97  0.23  1.0
  Ir  Ir3  1  0.0  1.0  0.62  1.0

Zn Cr Cr Ir
Zn Cr Cr Ir 0 1 o o o 1 2 o o - 1 3 o o - 2 3 o o o 