data_[La2Mg1Sc1Hg6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  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 [P-1]
_cell_length_a [6.3178]
_cell_length_b [6.5444]
_cell_length_c [7.5685]
_cell_angle_alpha [72.7567]
_cell_angle_beta [79.1647]
_cell_angle_gamma [70.0201]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La2MgScHg6]
_chemical_formula_sum '[La2 Mg1 Sc1 Hg6]'
_cell_volume [279.5608]
_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
[
  La  La0  2  0.3665  0.1184  0.2566  1
  Mg  Mg1  1  0.0000  0.0000  0.0000  1
  Sc  Sc2  1  0.5000  0.5000  0.5000  1
  Hg  Hg3  2  0.1191  0.3282  0.6622  1
  Hg  Hg4  2  0.1692  0.8299  0.6676  1
  Hg  Hg5  2  0.3805  0.6531  0.1263  1
]