data_[Li6Zr2Sc4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Zr  1.3300  1.5500  0.8600
  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 [6.6445]
_cell_length_b [11.5074]
_cell_length_c [6.8312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8775]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Zr(ScSe3)2]
_chemical_formula_sum '[Li6 Zr2 Sc4 Se12]'
_cell_volume [494.2267]
_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  0.1657  0.5000  1.0
  Li  Li1  2  0.0000  0.5000  0.5000  1.0
  Zr  Zr2  2  0.0000  0.0000  0.0000  1.0
  Sc  Sc3  4  0.0000  0.3331  0.0000  1.0
  Se  Se4  8  0.2494  0.1669  0.2469  1.0
  Se  Se5  4  0.2483  0.5000  0.2467  1.0
]