data_HgMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   104.79
_cell_angle_beta   104.79
_cell_angle_gamma   119.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgMo2
_chemical_formula_sum   'Hg2 Mo4'
_cell_volume   111.23
_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  0.0  0.0  0.01  1.0
  Hg  Hg1  1  0.0  0.0  0.34  1.0
  Mo  Mo2  1  0.42  0.81  0.67  1.0
  Mo  Mo3  1  0.19  0.42  0.67  1.0
  Mo  Mo4  1  0.04  0.81  0.0  1.0
  Mo  Mo5  1  0.81  0.42  0.0  1.0

data_HgMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   104.79
_cell_angle_beta   104.79
_cell_angle_gamma   119.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgMo2
_chemical_formula_sum   'Hg2 Mo4'
_cell_volume   111.23
_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  0.01  0.01  0.01  1.0
  Hg  Hg1  1  0.34  0.34  0.34  1.0
  Mo  Mo2  1  0.19  0.58  -0.0  1.0
  Mo  Mo3  1  0.26  0.86  0.67  1.0
  Mo  Mo4  1  0.48  0.26  0.67  1.0
  Mo  Mo5  1  0.96  0.19  0.0  1.0

Hg Hg Mo Mo Mo Mo