data_BiBW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiBW2
_chemical_formula_sum   'Bi1 B1 W2'
_cell_volume   69.62
_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
  Bi  Bi1  1  0.73  0.0  0.24  1.0
  B  B0  1  0.0  0.0  0.77  1.0
  W  W2  1  0.0  0.0  0.21  1.0
  W  W3  1  0.73  0.0  0.07  1.0

data_BiBW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiBW2
_chemical_formula_sum   'Bi1 B1 W2'
_cell_volume   69.62
_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
  Bi  Bi0  1  0.73  0.0  0.24  1.0
  B  B1  1  0.0  0.0  0.77  1.0
  W  W2  1  0.0  0.0  0.21  1.0
  W  W3  1  0.73  0.0  0.07  1.0

Bi B W W
Bi B W W 0 2 + o o 0 3 o o o 1 1 o + o 1 1 + o o 1 3 - o + 1 3 o o + 2 3 - o o 