data_K3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.67
_cell_length_b   7.67
_cell_length_c   7.67
_cell_angle_alpha   117.14
_cell_angle_beta   117.14
_cell_angle_gamma   117.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3Mo
_chemical_formula_sum   'K3 Mo1'
_cell_volume   194.95
_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  0.27  0.11  0.31  1.0
  K  K1  1  0.73  0.11  0.31  1.0
  K  K2  1  0.0  0.78  0.31  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

data_K3Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   7.67
_cell_length_c   7.67
_cell_angle_alpha   117.14
_cell_angle_beta   99.84
_cell_angle_gamma   99.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3Mo
_chemical_formula_sum   'K3 Mo1'
_cell_volume   194.95
_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  0.31  0.31  0.53  1.0
  K  K1  1  0.31  0.04  0.2  1.0
  K  K2  1  0.31  0.59  0.2  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

K K K Mo
K K K Mo 0 3 o o o 0 1 o o o 0 1 - o o 0 2 o - o 1 1 + + + 1 3 o o o 1 3 + o o 1 2 + o o 1 2 + - o 