data_NaHg5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   6.98
_cell_angle_alpha   107.78
_cell_angle_beta   107.78
_cell_angle_gamma   47.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHg5
_chemical_formula_sum   'Na1 Hg5'
_cell_volume   163.49
_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  Na5  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.07  0.0  0.48  1.0
  Hg  Hg1  1  0.83  0.0  0.29  1.0
  Hg  Hg2  1  0.18  0.0  0.1  1.0
  Hg  Hg3  1  0.94  0.0  0.44  1.0
  Hg  Hg4  1  0.31  0.0  0.13  1.0

data_NaHg5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.7
_cell_length_b   5.79
_cell_length_c   6.98
_cell_angle_alpha   107.78
_cell_angle_beta   90.0
_cell_angle_gamma   113.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHg5
_chemical_formula_sum   'Na1 Hg5'
_cell_volume   163.49
_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
  Hg  Hg1  1  0.0  0.06  0.56  1.0
  Hg  Hg2  1  0.0  0.17  0.71  1.0
  Hg  Hg3  1  0.0  0.69  0.87  1.0
  Hg  Hg4  1  0.0  0.82  0.9  1.0
  Hg  Hg5  1  0.0  0.93  0.52  1.0

Na Hg Hg Hg Hg Hg
Na Hg Hg Hg Hg Hg 0 3 o o o 1 4 - o o 2 4 o o o 3 5 o o o 