data_[Mg1Hg1Mo2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Hg  2.0000  1.5000  1.2450
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [2.7806]
_cell_length_b [4.7182]
_cell_length_c [5.4737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0008]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [MgHgMo2]
_chemical_formula_sum '[Mg1 Hg1 Mo2]'
_cell_volume [70.2425]
_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  0.5000  0.5000  0.5000  1
  Hg  Hg1  1  0.5000  0.5000  0.0000  1
  Mo  Mo2  2  0.0000  0.0000  0.2712  1
]