data_[Pr4Si4Mo4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Si  1.9000  1.1000  0.5400
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5077]
_cell_length_b [3.8690]
_cell_length_c [8.6844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrSiMo]
_chemical_formula_sum '[Pr4 Si4 Mo4]'
_cell_volume [252.2576]
_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
[
  Pr  Pr0  4  0.0381  0.2500  0.3383  1
  Si  Si1  4  0.2261  0.7500  0.1349  1
  Mo  Mo2  4  0.1101  0.2500  0.9538  1
]