data_[Hf8P2Se10]
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 [16.4532]
_cell_length_b [3.7127]
_cell_length_c [7.5968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf4PSe5]
_chemical_formula_sum '[Hf8 P2 Se10]'
_cell_volume [453.7000]
_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  0.0007  0.0000  0.2313  1
  Hf  Hf1  4  0.1578  0.5000  0.0778  1
  P  P2  2  0.0000  0.5000  0.0000  1
  Se  Se3  4  0.1658  0.0000  0.3316  1
  Se  Se4  4  0.1704  0.0000  0.8220  1
  Se  Se5  2  0.0000  0.5000  0.5000  1
]