data_NaZrHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   6.99
_cell_angle_alpha   96.03
_cell_angle_beta   96.03
_cell_angle_gamma   36.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrHg2
_chemical_formula_sum   'Na1 Zr1 Hg2'
_cell_volume   100.5
_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  Na2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.3  0.0  0.47  1.0
  Hg  Hg0  1  0.86  0.0  0.92  1.0
  Hg  Hg1  1  0.74  0.0  0.03  1.0

data_NaZrHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.94
_cell_length_c   6.99
_cell_angle_alpha   96.03
_cell_angle_beta   90.0
_cell_angle_gamma   108.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrHg2
_chemical_formula_sum   'Na1 Zr1 Hg2'
_cell_volume   100.5
_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  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.7  0.53  1.0
  Hg  Hg2  1  0.0  0.14  0.08  1.0
  Hg  Hg3  1  0.0  0.26  0.97  1.0

Na Zr Hg Hg
Na Zr Hg Hg 0 2 - o - 0 1 o o o 1 1 + - o 2 3 o o + 