data_Te2PBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   4.21
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   98.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2PBr
_chemical_formula_sum   'Te2 P1 Br1'
_cell_volume   123.5
_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  Te2  1  0.58  0.1  0.47  1.0
  Te  Te3  1  0.58  0.1  0.57  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.58  0.0  0.52  1.0

data_Te2PBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.21
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   98.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2PBr
_chemical_formula_sum   'Te2 P1 Br1'
_cell_volume   123.5
_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  0.58  0.1  0.47  1.0
  Te  Te1  1  0.58  0.1  0.57  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.58  0.0  0.52  1.0

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