data_[Mg4As4S12]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2497]
_cell_length_b [10.8237]
_cell_length_c [7.5882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3212]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgAsS3]
_chemical_formula_sum '[Mg4 As4 S12]'
_cell_volume [492.6229]
_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  4  0.0000  0.3331  0.0000  1.0
  As  As1  4  0.0572  0.0000  0.1658  1.0
  S  S2  8  0.2498  0.1707  0.2309  1.0
  S  S3  4  0.2378  0.5000  0.2310  1.0
]