data_[Ba4Sr4Mg4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Mg  1.3100  1.5000  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8808]
_cell_length_b [4.3118]
_cell_length_c [16.4997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaSrMgS3]
_chemical_formula_sum '[Ba4 Sr4 Mg4 S12]'
_cell_volume [631.8155]
_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
[
  Ba  Ba0  4  0.0801  0.2500  0.7097  1
  Sr  Sr1  4  0.2385  0.2500  0.4552  1
  Mg  Mg2  4  0.1207  0.2500  0.1269  1
  S  S3  4  0.0094  0.2500  0.9045  1
  S  S4  4  0.1329  0.7500  0.5631  1
  S  S5  4  0.1812  0.2500  0.2733  1
]