data_TaPBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   12.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   125.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPBr2
_chemical_formula_sum   'Ta1 P1 Br2'
_cell_volume   110.63
_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
  Ta  Ta3  1  0.0  0.0  0.19  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.52  0.0  0.32  1.0
  Br  Br1  1  0.52  0.0  0.06  1.0

data_TaPBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   3.31
_cell_length_c   12.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPBr2
_chemical_formula_sum   'Ta1 P1 Br2'
_cell_volume   110.63
_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
  Ta  Ta0  1  0.0  0.0  0.19  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.52  0.06  1.0
  Br  Br3  1  0.0  0.52  0.32  1.0

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