data_[Hf6Mo6P6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Mo  2.1600  1.4500  0.7750
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [12.2201]
_cell_length_b [3.4475]
_cell_length_c [6.8431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [HfMoP]
_chemical_formula_sum '[Hf6 Mo6 P6]'
_cell_volume [288.2948]
_cell_formula_units_Z [6]
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  0.0474  0.0000  0.7664  1
  Hf  Hf1  2  0.2500  0.0000  0.1728  1
  Mo  Mo2  4  0.1228  0.5000  0.4386  1
  Mo  Mo3  2  0.2500  0.5000  0.8176  1
  P  P4  4  0.0994  0.5000  0.0711  1
  P  P5  2  0.2500  0.0000  0.5631  1
]