data_[Ca2Tb6Pr4Sm12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tb  1.1000  1.7500  0.9815
  Pr  1.1300  1.8500  1.0600
  Sm  1.1700  1.8500  1.2290
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.3199]
_cell_length_b [10.8855]
_cell_length_c [12.0113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4927]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaTb3(PrSm3)2]
_chemical_formula_sum '[Ca2 Tb6 Pr4 Sm12]'
_cell_volume [815.0041]
_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  1.0
  Tb  Tb1  4  0.0000  0.1655  0.5000  1.0
  Tb  Tb2  2  0.0000  0.5000  0.5000  1.0
  Pr  Pr3  4  0.0000  0.3345  0.0000  1.0
  Sm  Sm4  8  0.2453  0.3314  0.7439  1.0
  Sm  Sm5  4  0.2485  0.5000  0.2573  1.0
]