data_TePt2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   3.5
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePt2Br
_chemical_formula_sum   'Te1 Pt2 Br1'
_cell_volume   91.63
_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  0.36  0.0  0.57  1.0
  Pt  Pt1  1  0.36  0.0  0.2  1.0
  Pt  Pt2  1  0.0  0.0  0.74  1.0
  Br  Br0  1  0.0  0.0  0.32  1.0

data_TePt2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   3.5
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePt2Br
_chemical_formula_sum   'Te1 Pt2 Br1'
_cell_volume   91.63
_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  0.36  0.0  0.57  1.0
  Pt  Pt1  1  0.0  0.0  0.74  1.0
  Pt  Pt2  1  0.36  0.0  0.2  1.0
  Br  Br3  1  0.0  0.0  0.32  1.0

Te Pt Pt Br