data_[Cs12Mg4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Mg  1.3100  1.5000  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.0509]
_cell_length_b [14.7568]
_cell_length_c [8.3776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6139]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3MgS3]
_chemical_formula_sum '[Cs12 Mg4 S12]'
_cell_volume [1115.2999]
_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
[
  Cs  Cs0  4  0.0000  0.2007  0.5000  1.0
  Cs  Cs1  4  0.0000  0.2359  0.0000  1.0
  Cs  Cs2  4  0.1299  0.5000  0.3346  1.0
  Mg  Mg3  4  0.2098  0.0000  0.1858  1.0
  S  S4  8  0.1929  0.3608  0.7194  1.0
  S  S5  4  0.0707  0.0000  0.9027  1.0
]