data_MgHgMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   2.79
_cell_angle_alpha   95.85
_cell_angle_beta   95.85
_cell_angle_gamma   120.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHgMo2
_chemical_formula_sum   'Mg1 Hg1 Mo2'
_cell_volume   69.9
_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
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.72  0.0  0.0  1.0
  Mo  Mo2  1  0.08  0.36  0.36  1.0
  Mo  Mo3  1  0.08  0.64  0.36  1.0

data_MgHgMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   60.0
_cell_angle_beta   84.15
_cell_angle_gamma   78.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHgMo2
_chemical_formula_sum   'Mg1 Hg1 Mo2'
_cell_volume   69.9
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.72  1.0
  Mo  Mo2  1  0.64  0.36  0.72  1.0
  Mo  Mo3  1  0.64  0.64  0.43  1.0

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