data_Ta3SBr7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   23.46
_cell_angle_alpha   89.68
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3SBr7
_chemical_formula_sum   'Ta3 S1 Br7'
_cell_volume   1027.07
_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  Ta8  1  0.34  0.28  0.07  1.0
  Ta  Ta9  1  0.94  0.28  0.07  1.0
  Ta  Ta10  1  0.34  0.68  0.07  1.0
  S  S7  1  0.21  0.42  1.0  1.0
  Br  Br0  1  0.2  0.91  0.01  1.0
  Br  Br1  1  0.71  0.91  0.01  1.0
  Br  Br2  1  0.54  0.08  0.13  1.0
  Br  Br3  1  0.04  0.58  0.15  1.0
  Br  Br4  1  0.54  0.58  0.15  1.0
  Br  Br5  1  0.04  0.07  0.15  1.0
  Br  Br6  1  0.71  0.42  0.01  1.0

Ta Ta Ta S Br Br Br Br Br Br Br 0 9 o o o 0 1 - o o 0 3 o o - 0 2 o o o 0 4 o - o 0 6 o o o 0 10 o o o 0 8 o o o 1 5 o - o 1 6 o o o 1 10 o o o 1 7 + o o 1 9 + o o 1 3 + o - 1 2 + o o 2 3 o o - 2 7 o o o 2 4 o o o 2 6 o + o 2 8 o o o 2 5 o o o 4 6 o + o 5 6 o + o 6 9 o o o 6 9 + o o 6 7 o - o 6 7 + o o 6 8 o o o 6 8 o - o 6 10 o o o 
data_Ta3SBr7
_symmetry_space_group_name_H-M   P3m1
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   23.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   156
_chemical_formula_structural   Ta3SBr7
_chemical_formula_sum   'Ta3 S1 Br7'
_cell_volume   1027.09
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, 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  3  0.13  0.87  0.07  1.0
  S  S1  1  0.0  0.0  1.0  1.0
  Br  Br2  3  0.34  0.17  0.15  1.0
  Br  Br3  3  0.5  0.0  0.01  1.0
  Br  Br4  1  0.33  0.67  0.13  1.0
