data_[Mg4As4S8Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7991]
_cell_length_b [3.7044]
_cell_length_c [9.8406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5939]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgAsS2Br]
_chemical_formula_sum '[Mg4 As4 S8 Br4]'
_cell_volume [466.3867]
_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
[
  Mg  Mg0  2  0.0000  0.0000  0.0000  1.0
  Mg  Mg1  2  0.0000  0.0000  0.5000  1.0
  As  As2  4  0.1978  0.5000  0.3324  1.0
  S  S3  4  0.0825  0.0000  0.2639  1.0
  S  S4  4  0.1406  0.5000  0.5498  1.0
  Br  Br5  4  0.1271  0.5000  0.9184  1.0
]