data_NaGaHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   132.05
_cell_angle_beta   132.05
_cell_angle_gamma   70.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaGaHg2
_chemical_formula_sum   'Na1 Ga1 Hg2'
_cell_volume   94.66
_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  Na3  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.27  0.0  0.29  1.0
  Hg  Hg1  1  0.0  0.0  0.58  1.0
  Hg  Hg2  1  0.0  0.27  0.29  1.0

data_NaGaHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   5.59
_cell_angle_alpha   113.98
_cell_angle_beta   113.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaGaHg2
_chemical_formula_sum   'Na1 Ga1 Hg2'
_cell_volume   94.66
_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
  Ga  Ga1  1  0.71  0.0  0.98  1.0
  Hg  Hg2  1  0.42  0.0  0.42  1.0
  Hg  Hg3  1  0.98  0.27  0.98  1.0

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