data_CrGa2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   8.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrGa2Ir
_chemical_formula_sum   'Cr1 Ga2 Ir1'
_cell_volume   57.34
_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  0.0  0.0  1.0
  Ga  Ga1  1  0.44  0.0  0.04  1.0
  Ga  Ga2  1  0.44  0.0  0.31  1.0
  Ir  Ir3  1  0.0  0.0  0.18  1.0

data_CrGa2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   8.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrGa2Ir
_chemical_formula_sum   'Cr1 Ga2 Ir1'
_cell_volume   57.34
_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  0.0  0.0  1.0
  Ga  Ga1  1  0.44  0.0  0.04  1.0
  Ga  Ga2  1  0.44  0.0  0.31  1.0
  Ir  Ir3  1  0.0  0.0  0.18  1.0

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