data_PbW2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   5.12
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   91.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbW2Br
_chemical_formula_sum   'Pb1 W2 Br1'
_cell_volume   100.14
_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
  Pb  Pb1  1  0.67  0.0  0.83  1.0
  W  W2  1  0.75  0.56  0.96  1.0
  W  W3  1  0.58  0.56  0.69  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_PbW2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   5.12
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   91.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbW2Br
_chemical_formula_sum   'Pb1 W2 Br1'
_cell_volume   100.14
_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
  Pb  Pb0  1  0.67  0.0  0.83  1.0
  W  W1  1  0.58  0.56  0.69  1.0
  W  W2  1  0.75  0.56  0.96  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Pb W W Br