data_TePBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.2
_cell_length_b   7.2
_cell_length_c   5.76
_cell_angle_alpha   112.46
_cell_angle_beta   112.46
_cell_angle_gamma   26.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePBr2
_chemical_formula_sum   'Te1 P1 Br2'
_cell_volume   123.38
_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  0.87  0.0  0.65  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.93  0.0  0.49  1.0
  Br  Br1  1  0.81  0.0  0.81  1.0

data_TePBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   5.76
_cell_length_c   7.2
_cell_angle_alpha   112.46
_cell_angle_beta   103.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePBr2
_chemical_formula_sum   'Te1 P1 Br2'
_cell_volume   123.38
_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  0.0  0.65  0.87  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.49  0.93  1.0
  Br  Br3  1  0.0  0.81  0.81  1.0

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