data_TaSeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   3.5
_cell_angle_alpha   106.56
_cell_angle_beta   106.56
_cell_angle_gamma   114.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSeBr2
_chemical_formula_sum   'Ta1 Se1 Br2'
_cell_volume   86.52
_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  0.07  0.0  0.0  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.62  0.63  0.49  1.0
  Br  Br1  1  0.62  0.37  0.49  1.0

data_TaSeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   5.23
_cell_length_c   5.65
_cell_angle_alpha   116.52
_cell_angle_beta   106.56
_cell_angle_gamma   93.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSeBr2
_chemical_formula_sum   'Ta1 Se1 Br2'
_cell_volume   86.52
_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  0.07  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.12  0.63  0.25  1.0
  Br  Br3  1  0.86  0.37  0.99  1.0

Ta Se Br Br