data_[Ta8C2S10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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/m]
_cell_length_a [15.3243]
_cell_length_b [3.3630]
_cell_length_c [6.9429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2784]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta4CS5]
_chemical_formula_sum '[Ta8 C2 S10]'
_cell_volume [348.2454]
_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
[
  Ta  Ta0  4  0.0013  0.0000  0.7891  1.0
  Ta  Ta1  4  0.1420  0.5000  0.0749  1.0
  C  C2  2  0.0000  0.5000  0.0000  1.0
  S  S3  4  0.1619  0.0000  0.3402  1.0
  S  S4  4  0.1716  0.0000  0.8324  1.0
  S  S5  2  0.0000  0.5000  0.5000  1.0
]