data_Mo2IrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.92
_cell_length_b   8.92
_cell_length_c   8.92
_cell_angle_alpha   18.85
_cell_angle_beta   18.85
_cell_angle_gamma   18.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2IrBr
_chemical_formula_sum   'Mo2 Ir1 Br1'
_cell_volume   64.71
_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  0.0  0.0  0.55  1.0
  Mo  Mo3  1  0.0  0.0  0.73  1.0
  Ir  Ir1  1  0.0  0.0  0.14  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Mo2IrBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.06
_cell_length_b   2.92
_cell_length_c   8.92
_cell_angle_alpha   90.0
_cell_angle_beta   100.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mo2IrBr
_chemical_formula_sum   'Mo4 Ir2 Br2'
_cell_volume   129.43
_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
  Mo  Mo0  2  0.0  0.0  0.27  1.0
  Mo  Mo1  2  0.0  0.0  0.45  1.0
  Ir  Ir2  2  0.0  0.0  0.86  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Mo Mo Ir Br