data_[Ca4Nd4Cu4Se12]
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
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.9605]
_cell_length_b [4.0681]
_cell_length_c [13.2511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaNdCuSe3]
_chemical_formula_sum '[Ca4 Nd4 Cu4 Se12]'
_cell_volume [590.8449]
_cell_formula_units_Z [4]
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  0.2176  0.2500  0.4972  1
  Nd  Nd1  4  0.0177  0.7500  0.7613  1
  Cu  Cu2  4  0.2348  0.7500  0.2765  1
  Se  Se3  4  0.0559  0.7500  0.3910  1
  Se  Se4  4  0.1024  0.2500  0.9037  1
  Se  Se5  4  0.2386  0.2500  0.1631  1
]