data_[Li6Nd2Sm4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Nd  1.1400  1.8500  1.2765
  Sm  1.1700  1.8500  1.2290
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2286]
_cell_length_b [12.5232]
_cell_length_c [6.9527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2406]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Nd(SmSe3)2]
_chemical_formula_sum '[Li6 Nd2 Sm4 Se12]'
_cell_volume [590.5304]
_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  4  0.0000  0.1678  0.5000  1
  Li  Li1  2  0.0000  0.5000  0.5000  1
  Nd  Nd2  2  0.0000  0.0000  0.0000  1
  Sm  Sm3  4  0.0000  0.3334  0.0000  1
  Se  Se4  8  0.2460  0.3318  0.7420  1
  Se  Se5  4  0.2497  0.5000  0.2587  1
]