data_[Ca4Pr4Si12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pr  1.1300  1.8500  1.0600
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4072]
_cell_length_b [25.0832]
_cell_length_c [3.9729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaPrSi3]
_chemical_formula_sum '[Ca4 Pr4 Si12]'
_cell_volume [439.1947]
_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
[
  Ca  Ca0  4  0.0000  0.2028  0.7500  1
  Pr  Pr1  4  0.0000  0.0701  0.2500  1
  Si  Si2  4  0.0000  0.3264  0.7500  1
  Si  Si3  4  0.0000  0.3813  0.2500  1
  Si  Si4  4  0.0000  0.4757  0.2500  1
]