data_[Sr2Sc2B2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Sc  1.3600  1.6000  0.8850
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.0135]
_cell_length_b [6.2748]
_cell_length_c [7.8205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SrScBS4]
_chemical_formula_sum '[Sr2 Sc2 B2 S8]'
_cell_volume [281.7727]
_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
[
  Sr  Sr0  2  0.2704  0.2500  0.0680  1.0
  Sc  Sc1  2  0.2310  0.2500  0.5535  1.0
  B  B2  2  0.2217  0.7500  0.3226  1.0
  S  S3  4  0.0134  0.5092  0.2805  1.0
  S  S4  2  0.4118  0.7500  0.1586  1.0
  S  S5  2  0.4180  0.7500  0.5660  1.0
]