data_KMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   6.0
_cell_angle_alpha   152.1
_cell_angle_beta   125.42
_cell_angle_gamma   62.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMo3
_chemical_formula_sum   'K1 Mo3'
_cell_volume   81.62
_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
  Mo  Mo1  1  0.45  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.0  0.13  1.0
  Mo  Mo3  1  0.0  0.75  0.13  1.0

data_KMo3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   5.5
_cell_length_c   6.0
_cell_angle_alpha   117.29
_cell_angle_beta   103.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMo3
_chemical_formula_sum   'K1 Mo3'
_cell_volume   81.62
_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
  Mo  Mo1  1  0.44  1.0  0.44  1.0
  Mo  Mo2  1  0.87  0.87  0.87  1.0
  Mo  Mo3  1  0.87  0.62  0.62  1.0

K Mo Mo Mo