data_[Sm8Se4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.2261]
_cell_length_b [4.3445]
_cell_length_c [12.7520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5632]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm2SeBr3]
_chemical_formula_sum '[Sm8 Se4 Br12]'
_cell_volume [795.2303]
_cell_formula_units_Z [4]
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  4  0.1012  0.5000  0.4433  1
  Sm  Sm1  4  0.1291  0.0000  0.8344  1
  Se  Se2  4  0.1039  0.5000  0.6772  1
  Br  Br3  4  0.0634  0.0000  0.2536  1
  Br  Br4  4  0.1635  0.5000  0.0251  1
  Br  Br5  4  0.2328  0.0000  0.6002  1
]