data_[Sm2Hg2I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.3297]
_cell_length_b [4.4502]
_cell_length_c [7.7633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9445]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SmHgI]
_chemical_formula_sum '[Sm2 Hg2 I2]'
_cell_volume [205.5642]
_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
[
  Sm  Sm0  2  0.0730  0.2500  0.3087  1
  Hg  Hg1  2  0.3609  0.7500  0.5445  1
  I  I2  2  0.2347  0.2500  0.9553  1
]