data_Mo2IrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   7.46
_cell_angle_alpha   120.57
_cell_angle_beta   120.57
_cell_angle_gamma   36.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2IrBr
_chemical_formula_sum   'Mo2 Ir1 Br1'
_cell_volume   89.46
_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
  Mo  Mo2  1  0.94  0.0  0.02  1.0
  Mo  Mo3  1  0.28  0.0  0.27  1.0
  Ir  Ir1  1  0.61  0.0  0.15  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Mo2IrBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.86
_cell_length_c   6.51
_cell_angle_alpha   80.55
_cell_angle_beta   76.31
_cell_angle_gamma   71.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2IrBr
_chemical_formula_sum   'Mo2 Ir1 Br1'
_cell_volume   89.46
_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
  Mo  Mo0  1  0.0  0.01  0.27  1.0
  Mo  Mo1  1  0.0  0.92  0.02  1.0
  Ir  Ir2  1  0.0  0.46  0.15  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Mo Mo Ir Br