data_[Na4Ta4Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ta  1.5000  1.4500  0.8200
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.7967]
_cell_length_b [5.3145]
_cell_length_c [5.2402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaTaHg]
_chemical_formula_sum '[Na4 Ta4 Hg4]'
_cell_volume [328.5280]
_cell_formula_units_Z [4]
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
[
  Na  Na0  4  0.2495  0.7500  0.7571  1
  Ta  Ta1  4  0.0004  0.7500  0.4939  1
  Hg  Hg2  4  0.0000  0.0000  0.0000  1
]