data_Te2WBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   10.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2WBr
_chemical_formula_sum   'Te2 W1 Br1'
_cell_volume   99.81
_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
  Te  Te1  1  0.73  0.0  0.19  1.0
  Te  Te2  1  0.73  0.0  0.5  1.0
  W  W3  1  0.0  0.0  0.34  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Te2WBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   10.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2WBr
_chemical_formula_sum   'Te2 W1 Br1'
_cell_volume   99.81
_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
  Te  Te0  1  0.73  0.0  0.19  1.0
  Te  Te1  1  0.73  0.0  0.5  1.0
  W  W2  1  0.0  0.0  0.34  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Te Te W Br
Te Te W Br 0 3 + o o 0 2 + o o 1 2 + o o 