data_[Ta3S1Cl7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [6.8566]
_cell_length_b [6.8566]
_cell_length_c [6.7798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ta3SCl7]
_chemical_formula_sum '[Ta3 S1 Cl7]'
_cell_volume [276.0322]
_cell_formula_units_Z [1]
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  3  0.1953  0.3906  0.7780  1.0
  S  S1  1  0.3333  0.6667  0.5182  1.0
  Cl  Cl2  3  0.0009  0.5004  0.0119  1.0
  Cl  Cl3  3  0.3333  0.1667  0.5840  1.0
  Cl  Cl4  1  0.0000  0.0000  0.9751  1.0
]