data_[Na2Zr1Hg1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Zr  1.3300  1.5500  0.8600
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0775]
_cell_length_b [3.8218]
_cell_length_c [7.0841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2492]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Na2ZrHgS4]
_chemical_formula_sum '[Na2 Zr1 Hg1 S4]'
_cell_volume [177.3522]
_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
[
  Na  Na0  1  0.5000  0.0000  0.5000  1
  Na  Na1  1  0.5000  0.5000  0.0000  1
  Zr  Zr2  1  0.0000  0.0000  0.0000  1
  Hg  Hg3  1  0.0000  0.5000  0.5000  1
  S  S4  2  0.2033  0.0000  0.7575  1
  S  S5  2  0.2360  0.5000  0.2117  1
]