data_[Ca6Tb4Nd2Se12]
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
  Nd  1.1400  1.8500  1.2765
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1514]
_cell_length_b [12.3884]
_cell_length_c [7.3344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9881]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Tb2NdSe6]
_chemical_formula_sum '[Ca6 Tb4 Nd2 Se12]'
_cell_volume [614.4296]
_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  4  0.0000  0.1648  0.5000  1.0
  Ca  Ca1  2  0.0000  0.5000  0.5000  1.0
  Tb  Tb2  4  0.0000  0.3322  0.0000  1.0
  Nd  Nd3  2  0.0000  0.0000  0.0000  1.0
  Se  Se4  8  0.2459  0.3297  0.7493  1.0
  Se  Se5  4  0.2424  0.5000  0.2497  1.0
]