data_TaP2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69
_cell_length_b   4.6
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   108.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaP2Br
_chemical_formula_sum   'Ta1 P2 Br1'
_cell_volume   85.46
_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  0.18  0.0  0.52  1.0
  P  P1  1  0.94  0.3  0.87  1.0
  P  P2  1  0.11  0.3  0.16  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_TaP2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   4.6
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   108.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaP2Br
_chemical_formula_sum   'Ta1 P2 Br1'
_cell_volume   85.46
_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  0.18  0.0  0.52  1.0
  P  P1  1  0.11  0.3  0.16  1.0
  P  P2  1  0.94  0.3  0.87  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ta P P Br