data_[Ta2V4Hg4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  V  1.6300  1.3500  0.7775
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.9206]
_cell_length_b [10.3863]
_cell_length_c [9.7478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4461]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaV2(HgSe3)2]
_chemical_formula_sum '[Ta2 V4 Hg4 Se12]'
_cell_volume [587.5077]
_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  2  0.0000  0.0000  0.5000  1.0
  V  V1  4  0.0000  0.3193  0.5000  1.0
  Hg  Hg2  4  0.0000  0.1617  0.0000  1.0
  Se  Se3  8  0.2278  0.1690  0.6696  1.0
  Se  Se4  4  0.2055  0.5000  0.6598  1.0
]