data_[Li2Ca2Sc2Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.6476]
_cell_length_b [4.2562]
_cell_length_c [9.5205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1281]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiCaScTe3]
_chemical_formula_sum '[Li2 Ca2 Sc2 Te6]'
_cell_volume [339.8108]
_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  0.0858  0.2500  0.5881  1.0
  Ca  Ca1  2  0.1926  0.2500  0.2455  1.0
  Sc  Sc2  2  0.3278  0.7500  0.8339  1.0
  Te  Te3  2  0.1028  0.2500  0.8741  1.0
  Te  Te4  2  0.2456  0.7500  0.5159  1.0
  Te  Te5  2  0.4341  0.7500  0.1565  1.0
]