data_[Mo12P4H4]
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
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.3880]
_cell_length_b [3.1529]
_cell_length_c [4.8035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9154]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mo3PH]
_chemical_formula_sum '[Mo12 P4 H4]'
_cell_volume [254.4654]
_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  4  0.0447  0.5000  0.7885  1.0
  Mo  Mo1  4  0.0936  0.0000  0.3391  1.0
  Mo  Mo2  4  0.2210  0.5000  0.7084  1.0
  P  P3  4  0.1709  0.5000  0.1372  1.0
  H  H4  4  0.0986  0.0000  0.7313  1.0
]