data_BaGa2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   121.6
_cell_angle_beta   121.6
_cell_angle_gamma   87.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGa2Ir
_chemical_formula_sum   'Ba1 Ga2 Ir1'
_cell_volume   85.64
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.43  0.0  0.81  1.0
  Ga  Ga2  1  0.0  0.43  0.81  1.0
  Ir  Ir3  1  0.0  0.0  0.61  1.0

data_BaGa2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.89
_cell_length_b   6.89
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   133.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaGa2Ir
_chemical_formula_sum   'Ba2 Ga4 Ir2'
_cell_volume   171.29
_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
  Ba  Ba0  2  0.0  0.0  0.0  1.0
  Ga  Ga1  4  0.41  0.22  0.63  1.0
  Ir  Ir2  2  0.39  0.0  0.39  1.0

Ba Ga Ga Ir