data_KHf2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   11.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Mo
_chemical_formula_sum   'K1 Hf2 Mo1'
_cell_volume   94.88
_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  0.42  1.0
  Hf  Hf0  1  0.0  0.0  0.25  1.0
  Hf  Hf1  1  0.65  0.0  0.89  1.0
  Mo  Mo3  1  0.65  0.0  0.34  1.0

data_KHf2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   11.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Mo
_chemical_formula_sum   'K1 Hf2 Mo1'
_cell_volume   94.88
_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  0.42  1.0
  Hf  Hf1  1  0.0  0.0  0.25  1.0
  Hf  Hf2  1  0.65  0.0  0.89  1.0
  Mo  Mo3  1  0.65  0.0  0.34  1.0

K Hf Hf Mo