data_[Ca2Pr2Si4]
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 [Pmc2_1]
_cell_length_a [3.9158]
_cell_length_b [5.8882]
_cell_length_c [8.3604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [CaPrSi2]
_chemical_formula_sum '[Ca2 Pr2 Si4]'
_cell_volume [192.7631]
_cell_formula_units_Z [2]
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  2  0.5000  0.3607  0.3205  1
  Pr  Pr1  2  0.0000  0.1419  0.6801  1
  Si  Si2  2  0.0000  0.3657  0.0340  1
  Si  Si3  2  0.5000  0.1276  0.9654  1
]