data_CuW2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   148.04
_cell_angle_beta   130.32
_cell_angle_gamma   60.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuW2Br
_chemical_formula_sum   'Cu1 W2 Br1'
_cell_volume   65.47
_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
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.0  0.3  0.32  1.0
  W  W3  1  0.51  0.0  0.41  1.0
  Br  Br0  1  0.0  0.0  0.73  1.0

data_CuW2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.6
_cell_length_c   5.47
_cell_angle_alpha   114.84
_cell_angle_beta   105.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuW2Br
_chemical_formula_sum   'Cu1 W2 Br1'
_cell_volume   65.47
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  W  W1  1  0.0  0.41  0.91  1.0
  W  W2  1  0.7  0.02  0.02  1.0
  Br  Br3  1  0.0  0.73  0.73  1.0

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