data_[Ho4Zr2Tl6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  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 [6.7000]
_cell_length_b [11.6186]
_cell_length_c [8.3333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ho2Zr(TlS2)3]
_chemical_formula_sum '[Ho4 Zr2 Tl6 S12]'
_cell_volume [623.2958]
_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
[
  Ho  Ho0  4  0.0000  0.3334  0.0000  1
  Zr  Zr1  2  0.0000  0.0000  0.0000  1
  Tl  Tl2  4  0.0000  0.1673  0.5000  1
  Tl  Tl3  2  0.0000  0.5000  0.5000  1
  S  S4  8  0.2233  0.1596  0.1854  1
  S  S5  4  0.2447  0.5000  0.1863  1
]