data_ReMo2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.99
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   102.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReMo2Br
_chemical_formula_sum   'Re1 Mo2 Br1'
_cell_volume   76.05
_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
  Re  Re3  1  0.82  0.99  0.59  1.0
  Mo  Mo1  1  0.87  0.99  0.27  1.0
  Mo  Mo2  1  0.32  0.0  0.49  1.0
  Br  Br0  1  0.93  0.0  0.07  1.0

data_ReMo2Br
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.04
_cell_length_b   3.99
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   102.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ReMo2Br
_chemical_formula_sum   'Re1 Mo2 Br1'
_cell_volume   76.05
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Re  Re0  1  0.82  0.5  0.59  1.0
  Mo  Mo1  1  0.32  0.5  0.49  1.0
  Mo  Mo2  1  0.87  0.5  0.27  1.0
  Br  Br3  1  0.93  0.5  0.07  1.0

Re Mo Mo Br