data_[Ca2Pr6Sm4Te12]
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
  Sm  1.1700  1.8500  1.2290
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.7934]
_cell_length_b [4.4687]
_cell_length_c [8.9988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7524]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaPr3(SmTe3)2]
_chemical_formula_sum '[Ca2 Pr6 Sm4 Te12]'
_cell_volume [773.1345]
_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  0.5000  0.0000  1.0
  Pr  Pr1  4  0.1708  0.0000  0.8337  1.0
  Pr  Pr2  2  0.0000  0.5000  0.5000  1.0
  Sm  Sm3  4  0.1727  0.0000  0.3370  1.0
  Te  Te4  4  0.0026  0.0000  0.2451  1.0
  Te  Te5  4  0.1622  0.5000  0.0851  1.0
  Te  Te6  4  0.1651  0.5000  0.5774  1.0
]