data_[Sr4Al4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6985]
_cell_length_b [7.1654]
_cell_length_c [11.3474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7011]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrAlS3]
_chemical_formula_sum '[Sr4 Al4 S12]'
_cell_volume [529.1436]
_cell_formula_units_Z [4]
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  0.3874  0.1584  0.1262  1.0
  Al  Al1  4  0.1282  0.6674  0.0492  1.0
  S  S2  4  0.0275  0.0531  0.9169  1.0
  S  S3  4  0.0372  0.0857  0.6436  1.0
  S  S4  4  0.4622  0.7396  0.1017  1.0
]