data_[Ni6Hg2As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Hg  2.0000  1.5000  1.2450
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [20.0343]
_cell_length_b [7.8713]
_cell_length_c [5.4388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Ni3HgAs3]
_chemical_formula_sum '[Ni6 Hg2 As6]'
_cell_volume [857.6811]
_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
[
  Ni  Ni0  4  0.4243  0.0071  0.8901  1
  Ni  Ni1  2  0.5000  0.2053  0.6231  1
  Hg  Hg2  2  0.5000  0.4910  0.8844  1
  As  As3  4  0.3744  0.1905  0.6296  1
  As  As4  2  0.5000  0.1505  0.1508  1
]