data_KNiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   150.16
_cell_angle_beta   121.54
_cell_angle_gamma   67.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNiMo2
_chemical_formula_sum   'K1 Ni1 Mo2'
_cell_volume   80.19
_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  0.18  1.0
  Ni  Ni3  1  0.48  0.0  0.43  1.0
  Mo  Mo1  1  0.48  0.0  0.47  1.0
  Mo  Mo2  1  0.0  0.0  0.34  1.0

data_KNiMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   5.63
_cell_length_c   5.76
_cell_angle_alpha   119.23
_cell_angle_beta   104.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNiMo2
_chemical_formula_sum   'K1 Ni1 Mo2'
_cell_volume   80.19
_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  0.82  0.82  0.82  1.0
  Ni  Ni1  1  0.05  0.57  0.05  1.0
  Mo  Mo2  1  0.02  0.53  0.02  1.0
  Mo  Mo3  1  0.66  0.66  0.66  1.0

K Ni Mo Mo