data_[Mo4P12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.3335]
_cell_length_b [5.3335]
_cell_length_c [9.4844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [MoP3]
_chemical_formula_sum '[Mo4 P12]'
_cell_volume [233.6515]
_cell_formula_units_Z [4]
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
[
  Mo  Mo0  2  0.0000  0.0000  0.0000  1
  Mo  Mo1  2  0.3333  0.6667  0.2500  1
  P  P2  6  0.0000  0.5000  0.0000  1
  P  P3  6  0.1463  0.2926  0.7500  1
]