data_KNiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   7.34
_cell_angle_alpha   92.84
_cell_angle_beta   92.84
_cell_angle_gamma   33.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNiMo2
_chemical_formula_sum   'K1 Ni1 Mo2'
_cell_volume   84.51
_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  0.84  0.0  0.4  1.0
  Ni  Ni3  1  0.13  0.0  0.91  1.0
  Mo  Mo1  1  0.06  0.0  0.71  1.0
  Mo  Mo2  1  0.53  0.0  0.97  1.0

data_KNiMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.63
_cell_length_b   4.57
_cell_length_c   7.34
_cell_angle_alpha   92.84
_cell_angle_beta   90.0
_cell_angle_gamma   106.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNiMo2
_chemical_formula_sum   'K1 Ni1 Mo2'
_cell_volume   84.51
_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  0.16  0.6  1.0
  Ni  Ni1  1  0.0  0.87  0.09  1.0
  Mo  Mo2  1  0.0  0.47  0.03  1.0
  Mo  Mo3  1  0.0  0.94  0.29  1.0

K Ni Mo Mo