data_[Hf8P4Se10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.4164]
_cell_length_b [3.6423]
_cell_length_c [7.2357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1936]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf4P2Se5]
_chemical_formula_sum '[Hf8 P4 Se10]'
_cell_volume [538.0708]
_cell_formula_units_Z [2]
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  0.0202  0.0000  0.7156  1
  Hf  Hf1  4  0.1762  0.5000  0.5783  1
  P  P2  4  0.0564  0.5000  0.4489  1
  Se  Se3  4  0.1452  0.0000  0.8269  1
  Se  Se4  4  0.1991  0.0000  0.3140  1
  Se  Se5  2  0.0000  0.5000  0.0000  1
]