data_[Hf12B2P4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  B  2.0400  0.8500  0.4100
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8256]
_cell_length_b [6.6278]
_cell_length_c [10.1331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2005]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hf6BP2]
_chemical_formula_sum '[Hf12 B2 P4]'
_cell_volume [327.3819]
_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  0.1063  0.1785  0.4478  1.0
  Hf  Hf1  4  0.2938  0.6837  0.4452  1.0
  Hf  Hf2  4  0.4032  0.0314  0.2479  1.0
  B  B3  2  0.5000  0.0000  0.5000  1.0
  P  P4  4  0.1799  0.1236  0.7436  1.0
]