data_Na2Hg2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   125.2
_cell_angle_beta   125.2
_cell_angle_gamma   81.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2Hg2Mo
_chemical_formula_sum   'Na2 Hg2 Mo1'
_cell_volume   126.31
_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  Na3  1  0.0  0.0  0.67  1.0
  Na  Na4  1  0.0  0.0  0.16  1.0
  Hg  Hg0  1  0.0  0.67  0.21  1.0
  Hg  Hg1  1  0.67  0.0  0.21  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0

data_Na2Hg2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.57
_cell_length_b   7.57
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   130.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2Hg2Mo
_chemical_formula_sum   'Na4 Hg4 Mo2'
_cell_volume   252.61
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.16  1.0
  Na  Na1  2  0.0  0.0  0.67  1.0
  Hg  Hg2  4  0.16  0.16  0.53  1.0
  Mo  Mo3  2  0.0  0.0  0.0  1.0

Na Na Hg Hg Mo