data_CaHfCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   149.53
_cell_angle_beta   132.54
_cell_angle_gamma   57.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfCu2
_chemical_formula_sum   'Ca1 Hf1 Cu2'
_cell_volume   75.1
_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
  Ca  Ca0  1  0.0  0.0  0.87  1.0
  Hf  Hf3  1  0.54  0.0  0.86  1.0
  Cu  Cu1  1  0.54  0.0  0.37  1.0
  Cu  Cu2  1  0.0  0.0  0.35  1.0

data_CaHfCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.73
_cell_length_c   5.87
_cell_angle_alpha   113.73
_cell_angle_beta   105.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfCu2
_chemical_formula_sum   'Ca1 Hf1 Cu2'
_cell_volume   75.1
_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
  Ca  Ca0  1  0.13  0.13  0.13  1.0
  Hf  Hf1  1  0.68  0.14  0.68  1.0
  Cu  Cu2  1  0.18  0.63  0.18  1.0
  Cu  Cu3  1  0.65  0.65  0.65  1.0

Ca Hf Cu Cu