data_TePt2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.02
_cell_length_b   4.1
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   109.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePt2Br
_chemical_formula_sum   'Te1 Pt2 Br1'
_cell_volume   87.49
_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
  Te  Te3  1  0.33  0.05  0.21  1.0
  Pt  Pt1  1  0.9  0.05  0.12  1.0
  Pt  Pt2  1  0.7  0.0  0.4  1.0
  Br  Br0  1  0.34  0.0  0.24  1.0

data_TePt2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.02
_cell_length_b   4.1
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   109.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePt2Br
_chemical_formula_sum   'Te1 Pt2 Br1'
_cell_volume   87.49
_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
  Te  Te0  1  0.33  0.05  0.21  1.0
  Pt  Pt1  1  0.7  0.0  0.4  1.0
  Pt  Pt2  1  0.9  0.05  0.12  1.0
  Br  Br3  1  0.34  0.0  0.24  1.0

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