data_KWBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.86
_cell_length_b   7.86
_cell_length_c   7.86
_cell_angle_alpha   148.61
_cell_angle_beta   148.61
_cell_angle_gamma   44.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KWBr2
_chemical_formula_sum   'K1 W1 Br2'
_cell_volume   131.43
_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
  K  K2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.13  0.0  0.63  1.0
  Br  Br0  1  0.0  0.0  0.26  1.0
  Br  Br1  1  0.0  0.13  0.63  1.0

data_KWBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   7.86
_cell_angle_alpha   105.7
_cell_angle_beta   105.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KWBr2
_chemical_formula_sum   'K1 W1 Br2'
_cell_volume   131.43
_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
  K  K0  1  0.0  0.0  0.0  1.0
  W  W1  1  0.63  0.51  0.51  1.0
  Br  Br2  1  0.26  0.26  0.26  1.0
  Br  Br3  1  0.51  0.63  0.51  1.0

K W Br Br
K W Br Br 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 