data_Na2ReHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   10.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ReHg
_chemical_formula_sum   'Na2 Re1 Hg1'
_cell_volume   95.31
_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  Na1  1  0.79  0.0  0.24  1.0
  Na  Na2  1  0.79  0.0  0.72  1.0
  Re  Re3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.48  1.0

data_Na2ReHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   10.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ReHg
_chemical_formula_sum   'Na2 Re1 Hg1'
_cell_volume   95.31
_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  0.79  0.0  0.24  1.0
  Na  Na1  1  0.79  0.0  0.72  1.0
  Re  Re2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.0  0.48  1.0

Na Na Re Hg
Na Na Re Hg 0 0 o + o 0 0 + o o 0 2 + o o 0 3 + o o 1 1 o + o 1 1 + o o 1 3 + o o 1 2 + o + 2 2 o + o 2 2 + o o 3 3 o + o 3 3 + o o 