data_[Sr4Sc2U2S12]
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
  U  1.3800  1.7500  0.9913
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8608]
_cell_length_b [7.2692]
_cell_length_c [12.0355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3071]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2ScUS6]
_chemical_formula_sum '[Sr4 Sc2 U2 S12]'
_cell_volume [495.8198]
_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  4  0.2763  0.0768  0.2519  1
  Sc  Sc1  2  0.5000  0.0000  0.0000  1
  U  U2  2  0.0000  0.0000  0.5000  1
  S  S3  4  0.1519  0.0251  0.7522  1
  S  S4  4  0.2475  0.6972  0.5522  1
  S  S5  4  0.3583  0.1990  0.5516  1
]