data_[Ca2La12Pr4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Pr  1.1300  1.8500  1.0600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.3253]
_cell_length_b [10.2152]
_cell_length_c [3.6510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9051]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca(La3Pr)2]
_chemical_formula_sum '[Ca2 La12 Pr4]'
_cell_volume [675.2088]
_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  0.0000  0.0000  0.0000  1
  La  La1  8  0.1693  0.1832  0.6556  1
  La  La2  4  0.0000  0.3364  0.5000  1
  Pr  Pr3  4  0.1570  0.5000  0.1097  1
]