data_[Ta4Hg2S7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [6.1782]
_cell_length_b [6.1782]
_cell_length_c [9.4212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Ta4Hg2S7]
_chemical_formula_sum '[Ta4 Hg2 S7]'
_cell_volume [311.4266]
_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  2  0.0000  0.0000  0.2464  1
  Ta  Ta1  2  0.3333  0.6667  0.5000  1
  Hg  Hg2  2  0.3333  0.6667  0.0000  1
  S  S3  6  0.0000  0.3420  0.3453  1
  S  S4  1  0.0000  0.0000  0.0000  1
]