data_[Ta12Cr2C6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Cr  1.6600  1.4000  0.9400
  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 [5.7310]
_cell_length_b [9.9365]
_cell_length_c [8.7778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5519]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta6Cr(CS2)3]
_chemical_formula_sum '[Ta12 Cr2 C6 S12]'
_cell_volume [487.9112]
_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  8  0.1216  0.6665  0.3651  1.0
  Ta  Ta1  4  0.1229  0.0000  0.3691  1.0
  Cr  Cr2  2  0.0000  0.0000  0.0000  1.0
  C  C3  4  0.0000  0.1689  0.5000  1.0
  C  C4  2  0.0000  0.5000  0.5000  1.0
  S  S5  8  0.2250  0.1674  0.1724  1.0
  S  S6  4  0.2224  0.5000  0.1710  1.0
]