data_[Li4Zr4Sc2Se12]
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 [6.5880]
_cell_length_b [11.4270]
_cell_length_c [6.9210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5928]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Zr2ScSe6]
_chemical_formula_sum '[Li4 Zr4 Sc2 Se12]'
_cell_volume [493.8317]
_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  0.1683  0.0000  1
  Zr  Zr1  4  0.0000  0.3338  0.5000  1
  Sc  Sc2  2  0.0000  0.0000  0.5000  1
  Se  Se3  8  0.2489  0.1665  0.7457  1
  Se  Se4  4  0.2497  0.5000  0.7457  1
]