data_HgMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   132.29
_cell_angle_beta   132.29
_cell_angle_gamma   69.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgMo
_chemical_formula_sum   'Hg2 Mo2'
_cell_volume   71.63
_cell_formula_units_Z   2
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
  Hg  Hg0  1  0.07  0.0  0.1  1.0
  Hg  Hg1  1  0.0  0.0  0.19  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.07  0.1  1.0

data_HgMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   5.11
_cell_angle_alpha   113.85
_cell_angle_beta   113.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgMo
_chemical_formula_sum   'Hg2 Mo2'
_cell_volume   71.63
_cell_formula_units_Z   2
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
  Hg  Hg0  1  0.1  0.03  0.03  1.0
  Hg  Hg1  1  0.19  0.19  0.19  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.03  0.1  0.03  1.0

Hg Hg Mo Mo
Hg Hg Mo Mo 0 2 o o o 0 3 o o o 0 1 o o o 1 3 o o o 2 3 o o o 