data_KBa2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   3.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2W
_chemical_formula_sum   'K1 Ba2 W1'
_cell_volume   146.78
_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
  Ba  Ba0  1  0.17  0.71  0.84  1.0
  Ba  Ba1  1  0.17  0.29  0.84  1.0
  W  W3  1  0.35  0.0  0.0  1.0

data_KBa2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   93.07
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2W
_chemical_formula_sum   'K1 Ba2 W1'
_cell_volume   146.78
_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
  Ba  Ba1  1  0.84  0.17  0.29  1.0
  Ba  Ba2  1  0.84  0.17  0.71  1.0
  W  W3  1  -0.0  0.35  0.0  1.0

K Ba Ba W
K Ba Ba W 0 1 o - - 0 2 o o - 0 3 o o o 1 2 o o o 1 3 o + + 2 3 o o + 