data_Ta2SeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   5.48
_cell_angle_alpha   101.65
_cell_angle_beta   101.65
_cell_angle_gamma   40.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2SeBr
_chemical_formula_sum   'Ta2 Se1 Br1'
_cell_volume   73.1
_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  Ta2  1  0.32  0.0  0.1  1.0
  Ta  Ta3  1  0.16  0.0  0.25  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.74  0.0  0.68  1.0

data_Ta2SeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.61
_cell_length_c   5.48
_cell_angle_alpha   101.65
_cell_angle_beta   90.0
_cell_angle_gamma   110.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2SeBr
_chemical_formula_sum   'Ta2 Se1 Br1'
_cell_volume   73.1
_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  0.68  0.9  1.0
  Ta  Ta1  1  0.0  0.84  0.75  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.26  0.32  1.0

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