data_KHfCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.36
_cell_length_b   7.36
_cell_length_c   7.36
_cell_angle_alpha   156.03
_cell_angle_beta   146.41
_cell_angle_gamma   41.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfCu
_chemical_formula_sum   'K1 Hf1 Cu1'
_cell_volume   89.35
_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  0.65  1.0
  Hf  Hf1  1  0.0  0.0  0.31  1.0
  Cu  Cu0  1  0.0  0.0  0.79  1.0

data_KHfCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.25
_cell_length_c   7.36
_cell_angle_alpha   106.79
_cell_angle_beta   101.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfCu
_chemical_formula_sum   'K1 Hf1 Cu1'
_cell_volume   89.35
_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  0.35  0.35  0.35  1.0
  Hf  Hf1  1  0.69  0.69  0.69  1.0
  Cu  Cu2  1  0.21  0.21  0.21  1.0

K Hf Cu