data_[Ca1Pr1S2O8]
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
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.2113]
_cell_length_b [5.2113]
_cell_length_c [7.7107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CaPr(SO4)2]
_chemical_formula_sum '[Ca1 Pr1 S2 O8]'
_cell_volume [181.3526]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Pr  Pr1  1  0.0000  0.0000  0.5000  1
  S  S2  2  0.3333  0.6667  0.8118  1
  O  O3  6  0.1771  0.3542  0.7472  1
  O  O4  2  0.3333  0.6667  0.0024  1
]