data_[Na4Mg4Tl8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [8.5797]
_cell_length_b [9.4765]
_cell_length_c [10.8051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [NaMg(TlS2)2]
_chemical_formula_sum '[Na4 Mg4 Tl8 S16]'
_cell_volume [878.5082]
_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
[
  Na  Na0  4  0.0000  0.0000  0.0140  1
  Mg  Mg1  4  0.0000  0.0000  0.5019  1
  Tl  Tl2  8  0.2500  0.2500  0.2605  1
  S  S3  8  0.0000  0.2289  0.6120  1
  S  S4  8  0.2345  0.0000  0.3697  1
]