data_Ta2SeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.69
_cell_length_b   8.69
_cell_length_c   8.69
_cell_angle_alpha   20.88
_cell_angle_beta   20.88
_cell_angle_gamma   20.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2SeBr
_chemical_formula_sum   'Ta2 Se1 Br1'
_cell_volume   73.09
_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  0.0  0.0  0.02  1.0
  Ta  Ta3  1  0.0  0.0  0.49  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.75  1.0

data_Ta2SeBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.46
_cell_length_b   3.15
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   102.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2SeBr
_chemical_formula_sum   'Ta4 Se2 Br2'
_cell_volume   146.17
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.51  1.0
  Ta  Ta1  2  0.0  0.0  0.98  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0
  Br  Br3  2  0.0  0.0  0.25  1.0

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