data_[Ca2Ce6Nd4Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ce  1.1200  1.8500  1.0800
  Nd  1.1400  1.8500  1.2765
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.8063]
_cell_length_b [4.4970]
_cell_length_c [9.0697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9778]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaCe3(NdTe3)2]
_chemical_formula_sum '[Ca2 Ce6 Nd4 Te12]'
_cell_volume [783.9054]
_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
  Ce  Ce1  4  0.1683  0.0000  0.8328  1.0
  Ce  Ce2  2  0.0000  0.5000  0.5000  1.0
  Nd  Nd3  4  0.1701  0.0000  0.3401  1.0
  Te  Te4  4  0.0008  0.0000  0.2454  1.0
  Te  Te5  4  0.1643  0.5000  0.0834  1.0
  Te  Te6  4  0.1650  0.5000  0.5843  1.0
]