data_[Mg3Sc2Hg3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.1005]
_cell_length_b [4.8843]
_cell_length_c [6.1873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Mg3Sc2Hg3]
_chemical_formula_sum '[Mg3 Sc2 Hg3]'
_cell_volume [168.7052]
_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  0.1468  0.5000  0.8534  1
  Mg  Mg1  1  0.6556  0.5000  0.8653  1
  Mg  Mg2  1  0.8668  0.0000  0.1556  1
  Sc  Sc3  1  0.3362  0.0000  0.6213  1
  Sc  Sc4  1  0.6462  0.5000  0.3693  1
  Hg  Hg5  1  0.1357  0.5000  0.3468  1
  Hg  Hg6  1  0.3727  0.0000  0.1222  1
  Hg  Hg7  1  0.8400  0.0000  0.6661  1
]