data_NaHgMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   2.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   123.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHgMo2
_chemical_formula_sum   'Na1 Hg1 Mo2'
_cell_volume   72.19
_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
  Hg  Hg0  1  0.68  0.0  0.0  1.0
  Mo  Mo1  1  0.34  0.51  0.35  1.0
  Mo  Mo2  1  0.34  0.49  0.35  1.0

data_NaHgMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   5.36
_cell_length_c   5.65
_cell_angle_alpha   118.31
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHgMo2
_chemical_formula_sum   'Na1 Hg1 Mo2'
_cell_volume   72.19
_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  0.0  0.68  1.0
  Mo  Mo2  1  0.35  0.49  0.83  1.0
  Mo  Mo3  1  0.35  0.51  0.85  1.0

Na Hg Mo Mo
Na Hg Mo Mo 0 1 - o o 2 3 o o o 