data_[Ca2Ac12Pr6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ac  1.1000  1.9500  1.2600
  Pr  1.1300  1.8500  1.0600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [13.8957]
_cell_length_b [3.8589]
_cell_length_c [17.2169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4669]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca(Ac2Pr)3]
_chemical_formula_sum '[Ca2 Ac12 Pr6]'
_cell_volume [846.8487]
_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  0.3793  0.7500  0.0057  1
  Ac  Ac1  2  0.0607  0.2500  0.2030  1
  Ac  Ac2  2  0.1273  0.2500  0.0033  1
  Ac  Ac3  2  0.1904  0.2500  0.7997  1
  Ac  Ac4  2  0.2287  0.2500  0.5958  1
  Ac  Ac5  2  0.2561  0.7500  0.4088  1
  Ac  Ac6  2  0.4452  0.7500  0.7809  1
  Pr  Pr7  2  0.0021  0.7500  0.6027  1
  Pr  Pr8  2  0.2999  0.7500  0.1997  1
  Pr  Pr9  2  0.4808  0.2500  0.5903  1
]