data_[Zr2Ta4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ta  1.5000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2487]
_cell_length_b [4.4226]
_cell_length_c [8.8094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1063]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr(TaS3)2]
_chemical_formula_sum '[Zr2 Ta4 S12]'
_cell_volume [408.6003]
_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  0.5000  1
  Ta  Ta1  4  0.1455  0.0000  0.0823  1
  S  S2  4  0.0317  0.0000  0.2282  1
  S  S3  4  0.1441  0.5000  0.6198  1
  S  S4  4  0.2008  0.5000  0.0493  1
]