data_[Li2Sc10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.5135]
_cell_length_b [3.3254]
_cell_length_c [7.8333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5962]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiSc5]
_chemical_formula_sum '[Li2 Sc10]'
_cell_volume [285.8794]
_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  0.0045  0.0000  0.9837  1.0
  Sc  Sc1  2  0.1192  0.5000  0.7245  1.0
  Sc  Sc2  2  0.1493  0.5000  0.3225  1.0
  Sc  Sc3  2  0.2975  0.0000  0.0653  1.0
  Sc  Sc4  2  0.3304  0.0000  0.6638  1.0
  Sc  Sc5  2  0.4325  0.5000  0.4068  1.0
]