data_[Ba4Mg2B4S12]
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
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5316]
_cell_length_b [6.4614]
_cell_length_c [7.7746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9702]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Mg(BS3)2]
_chemical_formula_sum '[Ba4 Mg2 B4 S12]'
_cell_volume [511.6179]
_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
[
  Ba  Ba0  4  0.2065  0.5000  0.2054  1.0
  Mg  Mg1  2  0.0000  0.5000  0.5000  1.0
  B  B2  4  0.0526  0.0000  0.2680  1.0
  S  S3  8  0.0392  0.2432  0.7763  1.0
  S  S4  4  0.2261  0.0000  0.3375  1.0
]