data_[Ca6Nd4Y2Se12]
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
  Y  1.2200  1.8000  1.0400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1865]
_cell_length_b [12.4416]
_cell_length_c [7.3828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9916]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Nd2YSe6]
_chemical_formula_sum '[Ca6 Nd4 Y2 Se12]'
_cell_volume [624.1717]
_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  0.1684  0.5000  1.0
  Ca  Ca1  2  0.0000  0.5000  0.5000  1.0
  Nd  Nd2  4  0.0000  0.3346  0.0000  1.0
  Y  Y3  2  0.0000  0.0000  0.0000  1.0
  Se  Se4  8  0.2473  0.1630  0.2533  1.0
  Se  Se5  4  0.2406  0.0000  0.7460  1.0
]