data_[Zr2Mn4Tl6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.5089]
_cell_length_b [11.0805]
_cell_length_c [7.8357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3727]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrMn2(TlS2)3]
_chemical_formula_sum '[Zr2 Mn4 Tl6 S12]'
_cell_volume [542.2057]
_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
[
  Zr  Zr0  2  0.0000  0.0000  0.0000  1.0
  Mn  Mn1  4  0.0000  0.3310  0.0000  1.0
  Tl  Tl2  4  0.0000  0.1634  0.5000  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  S  S4  8  0.2272  0.1715  0.1861  1.0
  S  S5  4  0.2165  0.5000  0.1792  1.0
]