data_[Sm1Gd1B12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Gd  1.2000  1.8000  1.0750
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.8248]
_cell_length_b [5.8248]
_cell_length_c [4.1189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SmGdB12]
_chemical_formula_sum '[Sm1 Gd1 B12]'
_cell_volume [139.7478]
_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  0.5000  0.5000  0.0000  1.0
  Gd  Gd1  1  0.0000  0.0000  0.0000  1.0
  B  B2  8  0.1503  0.3496  0.5000  1.0
  B  B3  4  0.0000  0.5000  0.1993  1.0
]