data_[Y4Zr2Tl6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Zr  1.3300  1.5500  0.8600
  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 [6.7075]
_cell_length_b [11.6335]
_cell_length_c [8.3422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2567]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y2Zr(TlS2)3]
_chemical_formula_sum '[Y4 Zr2 Tl6 S12]'
_cell_volume [624.9305]
_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
[
  Y  Y0  4  0.0000  0.3335  0.0000  1.0
  Zr  Zr1  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  4  0.0000  0.1681  0.5000  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  S  S4  8  0.2227  0.1585  0.1860  1.0
  S  S5  4  0.2480  0.5000  0.1872  1.0
]