data_[Sm4As1Se2I1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.3328]
_cell_length_b [4.2520]
_cell_length_c [7.5011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Sm4AsSe2I]
_chemical_formula_sum '[Sm4 As1 Se2 I1]'
_cell_volume [220.7535]
_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  0.2558  0.5000  0.2223  1
  Sm  Sm1  2  0.2783  0.0000  0.7893  1
  As  As2  1  0.0000  0.0000  0.0000  1
  Se  Se3  1  0.5000  0.0000  0.5000  1
  Se  Se4  1  0.5000  0.5000  0.0000  1
  I  I5  1  0.0000  0.5000  0.5000  1
]