data_[Mg2Tl6In4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7922]
_cell_length_b [11.7762]
_cell_length_c [7.4722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6611]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgTl3(InS3)2]
_chemical_formula_sum '[Mg2 Tl6 In4 S12]'
_cell_volume [569.5101]
_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
[
  Mg  Mg0  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.0000  0.1661  0.5000  1.0
  Tl  Tl2  2  0.0000  0.5000  0.5000  1.0
  In  In3  4  0.0000  0.3334  0.0000  1.0
  S  S4  8  0.2325  0.1659  0.1999  1.0
  S  S5  4  0.2356  0.5000  0.1978  1.0
]