data_TaW2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   9.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaW2Br
_chemical_formula_sum   'Ta1 W2 Br1'
_cell_volume   72.2
_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  Ta1  1  0.0  0.0  0.58  1.0
  W  W2  1  0.59  0.0  0.75  1.0
  W  W3  1  0.59  0.0  0.41  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_TaW2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   9.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaW2Br
_chemical_formula_sum   'Ta1 W2 Br1'
_cell_volume   72.2
_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  0.58  1.0
  W  W1  1  0.59  0.0  0.41  1.0
  W  W2  1  0.59  0.0  0.75  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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