data_HfCoCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCoCu2
_chemical_formula_sum   'Hf1 Co1 Cu2'
_cell_volume   55.93
_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
  Hf  Hf3  1  0.6  0.6  0.81  1.0
  Co  Co0  1  0.0  0.0  0.1  1.0
  Cu  Cu1  1  0.6  0.6  0.05  1.0
  Cu  Cu2  1  0.0  0.0  0.19  1.0

data_HfCoCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfCoCu2
_chemical_formula_sum   'Hf2 Co2 Cu4'
_cell_volume   111.87
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Hf  Hf0  2  0.1  0.5  0.81  1.0
  Co  Co1  2  0.0  0.0  0.1  1.0
  Cu  Cu2  2  0.0  0.0  0.19  1.0
  Cu  Cu3  2  0.1  0.5  0.05  1.0

Hf Co Cu Cu
Hf Co Cu Cu 0 2 o o + 1 3 o o o 