data_[Sm4B1S1I2]
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
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0552]
_cell_length_b [4.0644]
_cell_length_c [7.9630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2497]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Sm4BSI2]
_chemical_formula_sum '[Sm4 B1 S1 I2]'
_cell_volume [218.0687]
_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  2  0.2078  0.5000  0.1801  1.0
  Sm  Sm1  2  0.2521  0.0000  0.8179  1.0
  B  B2  1  0.0000  0.0000  0.0000  1.0
  S  S3  1  0.5000  0.5000  0.0000  1.0
  I  I4  1  0.0000  0.5000  0.5000  1.0
  I  I5  1  0.5000  0.0000  0.5000  1.0
]