data_[Li2Ca4Nd6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  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 [7.2209]
_cell_length_b [12.5129]
_cell_length_c [7.3150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1303]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiCa2(NdSe2)3]
_chemical_formula_sum '[Li2 Ca4 Nd6 Se12]'
_cell_volume [624.4442]
_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
[
  Li  Li0  2  0.0000  0.0000  0.0000  1.0
  Ca  Ca1  4  0.0000  0.3337  0.0000  1.0
  Nd  Nd2  4  0.0000  0.1675  0.5000  1.0
  Nd  Nd3  2  0.0000  0.5000  0.5000  1.0
  Se  Se4  8  0.2445  0.1640  0.2418  1.0
  Se  Se5  4  0.2472  0.0000  0.7573  1.0
]