data_[Hf12Cu4P4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3168]
_cell_length_b [5.0576]
_cell_length_c [8.0474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf3CuP]
_chemical_formula_sum '[Hf12 Cu4 P4]'
_cell_volume [382.2377]
_cell_formula_units_Z [4]
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  Hf0  4  0.0802  0.5000  0.8534  1
  Hf  Hf1  4  0.1221  0.0000  0.2112  1
  Hf  Hf2  4  0.1713  0.0000  0.6226  1
  Cu  Cu3  4  0.1164  0.5000  0.4956  1
  P  P4  4  0.1496  0.0000  0.9178  1
]