data_Ga2BIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   130.9
_cell_angle_beta   130.9
_cell_angle_gamma   71.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2BIr
_chemical_formula_sum   'Ga2 B1 Ir1'
_cell_volume   52.64
_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
  Ga  Ga1  1  0.89  0.0  0.84  1.0
  Ga  Ga2  1  0.0  0.0  0.68  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.89  0.84  1.0

data_Ga2BIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   3.78
_cell_length_c   4.55
_cell_angle_alpha   114.55
_cell_angle_beta   114.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2BIr
_chemical_formula_sum   'Ga2 B1 Ir1'
_cell_volume   52.64
_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
  Ga  Ga0  1  0.68  0.68  0.68  1.0
  Ga  Ga1  1  0.84  0.95  0.95  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.95  0.84  0.95  1.0

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