data_[Mg2Nb2Tl2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Nb  1.6000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.7046]
_cell_length_b [3.6659]
_cell_length_c [10.2399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0659]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MgNbTlS3]
_chemical_formula_sum '[Mg2 Nb2 Tl2 S6]'
_cell_volume [277.9244]
_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  0.4536  0.7500  0.8791  1
  Nb  Nb1  2  0.4743  0.2500  0.6100  1
  Tl  Tl2  2  0.0078  0.2500  0.7931  1
  S  S3  2  0.2563  0.7500  0.6538  1
  S  S4  2  0.2995  0.2500  0.3733  1
  S  S5  2  0.3383  0.7500  0.0854  1
]