data_Cr2GaIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   144.58
_cell_angle_beta   132.01
_cell_angle_gamma   61.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2GaIr
_chemical_formula_sum   'Cr2 Ga1 Ir1'
_cell_volume   51.91
_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  0.02  0.16  1.0
  Cr  Cr1  1  0.51  0.0  0.11  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.27  1.0

data_Cr2GaIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.03
_cell_length_c   4.96
_cell_angle_alpha   114.0
_cell_angle_beta   107.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2GaIr
_chemical_formula_sum   'Cr2 Ga1 Ir1'
_cell_volume   51.91
_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  0.11  0.61  1.0
  Cr  Cr1  1  0.98  0.14  0.14  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.27  0.27  1.0

Cr Cr Ga Ir
Cr Cr Ga Ir 0 2 o o o 0 3 o o o 0 1 - o o 1 2 o o o 1 3 + o o 