data_BaPt2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79
_cell_length_b   3.74
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   91.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPt2Br
_chemical_formula_sum   'Ba1 Pt2 Br1'
_cell_volume   113.19
_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
  Ba  Ba0  1  0.28  0.87  0.1  1.0
  Pt  Pt2  1  0.16  0.87  0.62  1.0
  Pt  Pt3  1  0.25  0.0  0.93  1.0
  Br  Br1  1  0.18  0.0  0.3  1.0

data_BaPt2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   3.79
_cell_length_c   7.99
_cell_angle_alpha   91.74
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPt2Br
_chemical_formula_sum   'Ba1 Pt2 Br1'
_cell_volume   113.19
_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
  Ba  Ba0  1  0.13  0.72  0.9  1.0
  Pt  Pt1  1  0.0  0.75  0.07  1.0
  Pt  Pt2  1  0.13  0.84  0.38  1.0
  Br  Br3  1  0.0  0.82  0.7  1.0

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