data_[Mg2Tl2Bi2S6]
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
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.9154]
_cell_length_b [4.1728]
_cell_length_c [9.5447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MgTlBiS3]
_chemical_formula_sum '[Mg2 Tl2 Bi2 S6]'
_cell_volume [346.8005]
_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  0.0861  0.2500  0.6066  1.0
  Tl  Tl1  2  0.1898  0.2500  0.2134  1.0
  Bi  Bi2  2  0.3405  0.7500  0.8625  1.0
  S  S3  2  0.1294  0.2500  0.8697  1.0
  S  S4  2  0.1878  0.7500  0.5267  1.0
  S  S5  2  0.4317  0.7500  0.1472  1.0
]