data_[Sc1Hg1Mo1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Hg  2.0000  1.5000  1.2450
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.1221]
_cell_length_b [3.1221]
_cell_length_c [7.0720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ScHgMo]
_chemical_formula_sum '[Sc1 Hg1 Mo1]'
_cell_volume [59.6976]
_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
[
  Sc  Sc0  1  0.3333  0.6667  0.6518  1
  Hg  Hg1  1  0.0000  0.0000  0.0063  1
  Mo  Mo2  1  0.6667  0.3333  0.3419  1
]