data_[Sm1Sc5Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Sc  1.3600  1.6000  0.8850
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5239]
_cell_length_b [3.5239]
_cell_length_c [18.7817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SmSc5Hg4]
_chemical_formula_sum '[Sm1 Sc5 Hg4]'
_cell_volume [233.2339]
_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
[
  Sm  Sm0  1  0.0000  0.0000  0.0000  1.0
  Sc  Sc1  2  0.5000  0.5000  0.1260  1.0
  Sc  Sc2  2  0.5000  0.5000  0.3135  1.0
  Sc  Sc3  1  0.5000  0.5000  0.5000  1.0
  Hg  Hg4  2  0.0000  0.0000  0.2165  1.0
  Hg  Hg5  2  0.0000  0.0000  0.4059  1.0
]