data_[Mn4Tl4As2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.1958]
_cell_length_b [10.7114]
_cell_length_c [7.7729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn2Tl2AsS6]
_chemical_formula_sum '[Mn4 Tl4 As2 S12]'
_cell_volume [499.5893]
_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
[
  Mn  Mn0  4  0.0000  0.3323  0.5000  1.0
  Tl  Tl1  4  0.0000  0.1622  0.0000  1.0
  As  As2  2  0.0000  0.0000  0.5000  1.0
  S  S3  8  0.2299  0.1746  0.6780  1.0
  S  S4  4  0.2028  0.5000  0.6764  1.0
]