data_Pt3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   116.54
_cell_angle_beta   116.54
_cell_angle_gamma   116.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pt3Br
_chemical_formula_sum   'Pt3 Br1'
_cell_volume   68.59
_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  Pt1  1  0.0  0.58  0.99  1.0
  Pt  Pt2  1  0.76  0.71  0.99  1.0
  Pt  Pt3  1  0.24  0.71  0.99  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Pt3Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   116.54
_cell_angle_beta   100.85
_cell_angle_gamma   100.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pt3Br
_chemical_formula_sum   'Pt3 Br1'
_cell_volume   68.59
_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  0.99  0.23  0.28  1.0
  Pt  Pt1  1  0.99  0.75  0.28  1.0
  Pt  Pt2  1  0.99  0.99  0.41  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Pt Pt Pt Br