data_[Ho2Zr6S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.6248]
_cell_length_b [3.6804]
_cell_length_c [10.8706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3625]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ho(ZrS2)3]
_chemical_formula_sum '[Ho2 Zr6 S12]'
_cell_volume [403.4352]
_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  2  0.0462  0.7500  0.6968  1.0
  Zr  Zr1  2  0.1435  0.7500  0.0714  1.0
  Zr  Zr2  2  0.3183  0.2500  0.4929  1.0
  Zr  Zr3  2  0.4312  0.7500  0.8527  1.0
  S  S4  2  0.0863  0.2500  0.8953  1.0
  S  S5  2  0.1233  0.7500  0.4685  1.0
  S  S6  2  0.1971  0.2500  0.2473  1.0
  S  S7  2  0.2642  0.2500  0.7219  1.0
  S  S8  2  0.3903  0.7500  0.0770  1.0
  S  S9  2  0.4820  0.7500  0.6196  1.0
]