data_KCu2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   6.66
_cell_angle_alpha   157.44
_cell_angle_beta   123.75
_cell_angle_gamma   61.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCu2W
_chemical_formula_sum   'K1 Cu2 W1'
_cell_volume   93.72
_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
  Cu  Cu0  1  0.3  0.0  0.5  1.0
  Cu  Cu1  1  0.0  0.14  0.23  1.0
  W  W3  1  0.0  0.0  0.73  1.0

data_KCu2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.61
_cell_length_b   6.28
_cell_length_c   6.66
_cell_angle_alpha   118.12
_cell_angle_beta   101.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCu2W
_chemical_formula_sum   'K1 Cu2 W1'
_cell_volume   93.72
_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
  Cu  Cu1  1  0.77  0.91  0.91  1.0
  Cu  Cu2  1  0.8  0.5  0.8  1.0
  W  W3  1  0.27  0.27  0.27  1.0

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