data_[Ca2La6Nd4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  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 [18.5874]
_cell_length_b [4.2584]
_cell_length_c [8.5649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaLa3(NdSe3)2]
_chemical_formula_sum '[Ca2 La6 Nd4 Se12]'
_cell_volume [660.2433]
_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
  La  La1  4  0.1686  0.0000  0.8318  1
  La  La2  2  0.0000  0.5000  0.5000  1
  Nd  Nd3  4  0.1696  0.0000  0.3386  1
  Se  Se4  4  0.0013  0.0000  0.2424  1
  Se  Se5  4  0.1625  0.5000  0.0843  1
  Se  Se6  4  0.1660  0.5000  0.5808  1
]