data_[V2Hg2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P-1]
_cell_length_a [3.2659]
_cell_length_b [6.1719]
_cell_length_c [9.8336]
_cell_angle_alpha [77.1460]
_cell_angle_beta [89.4732]
_cell_angle_gamma [74.8638]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VHgSe2]
_chemical_formula_sum '[V2 Hg2 Se4]'
_cell_volume [186.2895]
_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
[
  V  V0  2  0.1045  0.2921  0.9645  1.0
  Hg  Hg1  1  0.0000  0.0000  0.5000  1.0
  Hg  Hg2  1  0.0000  0.5000  0.5000  1.0
  Se  Se3  2  0.2889  0.9149  0.1556  1.0
  Se  Se4  2  0.4539  0.6020  0.8462  1.0
]