data_[Ca2Nd4Tl6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.5574]
_cell_length_b [4.3255]
_cell_length_c [9.0135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5949]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaNd2(TlSe2)3]
_chemical_formula_sum '[Ca2 Nd4 Tl6 Se12]'
_cell_volume [730.7436]
_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
  Nd  Nd1  4  0.1649  0.0000  0.3288  1.0
  Tl  Tl2  4  0.1636  0.0000  0.8350  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  Se  Se4  4  0.0090  0.0000  0.2338  1.0
  Se  Se5  4  0.1607  0.5000  0.1028  1.0
  Se  Se6  4  0.1742  0.5000  0.5626  1.0
]