data_[Ba4Mg4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mg  1.3100  1.5000  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6214]
_cell_length_b [8.0480]
_cell_length_c [7.0237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4106]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaMgS2]
_chemical_formula_sum '[Ba4 Mg4 S8]'
_cell_volume [417.2629]
_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  0.1808  0.0773  0.8078  1.0
  Mg  Mg1  4  0.3616  0.6659  0.8553  1.0
  S  S2  4  0.1241  0.7453  0.0288  1.0
  S  S3  4  0.4349  0.1198  0.2604  1.0
]