data_[Li4Zr2Sc4Se12]
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 [6.6792]
_cell_length_b [11.5278]
_cell_length_c [6.8549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8338]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Zr(ScSe3)2]
_chemical_formula_sum '[Li4 Zr2 Sc4 Se12]'
_cell_volume [499.5429]
_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  0.1658  0.0000  1
  Zr  Zr1  2  0.0000  0.0000  0.5000  1
  Sc  Sc2  4  0.0000  0.3333  0.5000  1
  Se  Se3  8  0.2455  0.1666  0.7411  1
  Se  Se4  4  0.2484  0.5000  0.7411  1
]