data_[Ni2Hg2Mo4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Hg  2.0000  1.5000  1.2450
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.2540]
_cell_length_b [2.7294]
_cell_length_c [5.0938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NiHgMo2]
_chemical_formula_sum '[Ni2 Hg2 Mo4]'
_cell_volume [127.1599]
_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
[
  Ni  Ni0  2  0.0082  0.5000  0.5071  1
  Hg  Hg1  2  0.2571  0.5000  0.2667  1
  Mo  Mo2  2  0.2359  0.0000  0.7499  1
  Mo  Mo3  2  0.4988  0.5000  0.9763  1
]