data_[Li2Sm4Er6Se12]
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
  Er  1.2400  1.7500  1.0300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.8177]
_cell_length_b [4.0647]
_cell_length_c [8.1761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiSm2(ErSe2)3]
_chemical_formula_sum '[Li2 Sm4 Er6 Se12]'
_cell_volume [575.7731]
_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  0.5000  0.0000  1
  Sm  Sm1  4  0.1700  0.0000  0.3415  1
  Er  Er2  4  0.1674  0.0000  0.8301  1
  Er  Er3  2  0.0000  0.5000  0.5000  1
  Se  Se4  4  0.0018  0.0000  0.7544  1
  Se  Se5  4  0.1617  0.5000  0.5910  1
  Se  Se6  4  0.1642  0.5000  0.0739  1
]