data_Cr2NiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.31
_cell_angle_alpha   100.68
_cell_angle_beta   100.68
_cell_angle_gamma   34.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2NiIr
_chemical_formula_sum   'Cr2 Ni1 Ir1'
_cell_volume   49.0
_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
  Cr  Cr0  1  0.27  0.0  0.03  1.0
  Cr  Cr1  1  0.53  0.0  0.2  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.9  0.0  0.12  1.0

data_Cr2NiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   4.31
_cell_length_c   4.52
_cell_angle_alpha   100.68
_cell_angle_beta   107.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2NiIr
_chemical_formula_sum   'Cr2 Ni1 Ir1'
_cell_volume   49.0
_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
  Cr  Cr0  1  0.0  0.03  0.27  1.0
  Cr  Cr1  1  0.0  0.2  0.53  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.12  0.9  1.0

Cr Cr Ni Ir