data_[Zr8Ta16C12S12]
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
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0196]
_cell_length_b [5.7857]
_cell_length_c [12.2725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6857]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr2Ta4(CS)3]
_chemical_formula_sum '[Zr8 Ta16 C12 S12]'
_cell_volume [684.9407]
_cell_formula_units_Z [4]
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  8  0.0467  0.4185  0.3953  1
  Ta  Ta1  8  0.1139  0.0876  0.5923  1
  Ta  Ta2  8  0.2216  0.0808  0.9080  1
  C  C3  8  0.0854  0.2438  1.0000  1
  C  C4  4  0.2500  0.2500  0.5000  1
  S  S5  8  0.1753  0.4089  0.7503  1
  S  S6  4  0.0000  0.0664  0.2500  1
]