data_[Li2Ca2Sc2S6]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.8385]
_cell_length_b [3.7969]
_cell_length_c [8.2912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0364]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiCaScS3]
_chemical_formula_sum '[Li2 Ca2 Sc2 S6]'
_cell_volume [239.3976]
_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  0.0876  0.2500  0.5881  1.0
  Ca  Ca1  2  0.1954  0.2500  0.2372  1.0
  Sc  Sc2  2  0.3297  0.7500  0.8369  1.0
  S  S3  2  0.1109  0.2500  0.8707  1.0
  S  S4  2  0.2266  0.7500  0.5154  1.0
  S  S5  2  0.4410  0.7500  0.1612  1.0
]