data_[Hf6In3P3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  In  1.7800  1.5500  0.9400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.5361]
_cell_length_b [3.5361]
_cell_length_c [23.1670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Hf2InP]
_chemical_formula_sum '[Hf6 In3 P3]'
_cell_volume [250.8685]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0638  1.0
  Hf  Hf1  3  0.0000  0.0000  0.2697  1.0
  In  In2  3  0.0000  0.0000  0.4995  1.0
  P  P3  3  0.0000  0.0000  0.6670  1.0
]