data_PtBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   9.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   124.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PtBr3
_chemical_formula_sum   'Pt1 Br3'
_cell_volume   116.1
_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
  Pt  Pt3  1  0.0  0.0  0.98  1.0
  Br  Br0  1  0.76  0.0  0.26  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.76  0.0  0.7  1.0

data_PtBr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   3.76
_cell_length_c   9.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PtBr3
_chemical_formula_sum   'Pt1 Br3'
_cell_volume   116.1
_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
  Pt  Pt0  1  0.0  0.0  0.98  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.76  0.26  1.0
  Br  Br3  1  0.0  0.76  0.7  1.0

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