data_CrGaIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   151.91
_cell_angle_beta   151.91
_cell_angle_gamma   40.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrGaIr
_chemical_formula_sum   'Cr1 Ga1 Ir1'
_cell_volume   40.97
_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  0.05  1.0
  Ga  Ga1  1  0.0  0.0  0.61  1.0
  Ir  Ir2  1  0.0  0.0  0.05  1.0

data_CrGaIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   110.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrGaIr
_chemical_formula_sum   'Cr2 Ga2 Ir2'
_cell_volume   81.95
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.05  0.0  0.05  1.0
  Ga  Ga1  2  0.11  0.5  0.61  1.0
  Ir  Ir2  2  0.05  0.0  0.05  1.0

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