data_[Sm12B4N2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  B  2.0400  0.8500  0.4100
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.5906]
_cell_length_b [11.4152]
_cell_length_c [7.3180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4803]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm6B2NCl3]
_chemical_formula_sum '[Sm12 B4 N2 Cl6]'
_cell_volume [525.1305]
_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  8  0.2277  0.1626  0.1958  1.0
  Sm  Sm1  4  0.2405  0.5000  0.1959  1.0
  B  B2  4  0.0000  0.3335  0.0000  1.0
  N  N3  2  0.0000  0.0000  0.0000  1.0
  Cl  Cl4  4  0.0000  0.1702  0.5000  1.0
  Cl  Cl5  2  0.0000  0.5000  0.5000  1.0
]