data_TaBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   116.21
_cell_angle_beta   116.21
_cell_angle_gamma   116.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBr3
_chemical_formula_sum   'Ta1 Br3'
_cell_volume   90.29
_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  0.0  1.0
  Br  Br0  1  0.0  0.78  0.12  1.0
  Br  Br1  1  0.41  0.61  0.12  1.0
  Br  Br2  1  0.59  0.61  0.12  1.0

data_TaBr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   116.21
_cell_angle_beta   101.37
_cell_angle_gamma   101.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBr3
_chemical_formula_sum   'Ta1 Br3'
_cell_volume   90.29
_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  0.0  1.0
  Br  Br1  1  0.12  0.12  0.34  1.0
  Br  Br2  1  0.12  0.71  0.51  1.0
  Br  Br3  1  0.12  0.53  0.51  1.0

Ta Br Br Br