data_[Li2Sm6Sc4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sm  1.1700  1.8500  1.2290
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9272]
_cell_length_b [12.0538]
_cell_length_c [7.0227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2679]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiSm3(ScSe3)2]
_chemical_formula_sum '[Li2 Sm6 Sc4 Se12]'
_cell_volume [553.5462]
_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
  Sm  Sm1  4  0.0000  0.1646  0.5000  1.0
  Sm  Sm2  2  0.0000  0.5000  0.5000  1.0
  Sc  Sc3  4  0.0000  0.3343  0.0000  1.0
  Se  Se4  8  0.2410  0.8342  0.2279  1.0
  Se  Se5  4  0.2449  0.5000  0.2232  1.0
]