data_TaSn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.78
_cell_length_b   9.78
_cell_length_c   9.78
_cell_angle_alpha   19.59
_cell_angle_beta   19.59
_cell_angle_gamma   19.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSn2Br
_chemical_formula_sum   'Ta1 Sn2 Br1'
_cell_volume   91.9
_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  0.38  1.0
  Sn  Sn1  1  0.0  0.0  0.67  1.0
  Sn  Sn2  1  0.0  0.0  0.1  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_TaSn2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.76
_cell_length_b   3.33
_cell_length_c   9.78
_cell_angle_alpha   90.0
_cell_angle_beta   101.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaSn2Br
_chemical_formula_sum   'Ta2 Sn4 Br2'
_cell_volume   183.8
_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  0.62  1.0
  Sn  Sn1  2  0.0  0.0  0.33  1.0
  Sn  Sn2  2  0.0  0.0  0.9  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Ta Sn Sn Br
Ta Sn Sn Br 0 0 o + - 0 0 + - o 0 0 + o - 0 2 o o o 0 1 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o + 2 3 o o o 