data_RePt2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   9.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RePt2Br
_chemical_formula_sum   'Re1 Pt2 Br1'
_cell_volume   68.93
_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  0.41  0.0  0.02  1.0
  Pt  Pt1  1  0.41  0.0  0.68  1.0
  Pt  Pt2  1  0.0  0.0  0.27  1.0
  Br  Br0  1  0.0  0.0  0.7  1.0

data_RePt2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.85
_cell_length_b   4.91
_cell_length_c   9.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   RePt2Br
_chemical_formula_sum   'Re2 Pt4 Br2'
_cell_volume   137.87
_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
  Re  Re0  2  0.09  0.5  0.98  1.0
  Pt  Pt1  2  0.0  0.0  0.73  1.0
  Pt  Pt2  2  0.09  0.5  0.32  1.0
  Br  Br3  2  0.0  0.0  0.3  1.0

Re Pt Pt Br
Re Pt Pt Br 0 0 + + o 0 0 o + o 0 0 + o o 0 2 o o o 0 2 + o o 0 1 o o - 1 3 o o o 2 2 + + o 2 2 o + o 2 2 + o o 