data_[Mg2Tl4Cr4S12]
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
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.1713]
_cell_length_b [10.8744]
_cell_length_c [7.4506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1479]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgTl2(CrS3)2]
_chemical_formula_sum '[Mg2 Tl4 Cr4 S12]'
_cell_volume [482.6258]
_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  0.5000  1.0
  Tl  Tl1  4  0.0000  0.1597  0.0000  1.0
  Cr  Cr2  4  0.0000  0.3320  0.5000  1.0
  S  S3  8  0.2358  0.1817  0.6831  1.0
  S  S4  4  0.1981  0.5000  0.6812  1.0
]