data_[Sm12C6Se4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  C  2.5500  0.7000  0.3000
  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 [17.6454]
_cell_length_b [3.8456]
_cell_length_c [8.1995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2039]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm6C3Se2Br]
_chemical_formula_sum '[Sm12 C6 Se4 Br2]'
_cell_volume [528.5504]
_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  4  0.0124  0.0000  0.7141  1.0
  Sm  Sm1  4  0.1586  0.5000  0.6063  1.0
  Sm  Sm2  4  0.1802  0.5000  0.0574  1.0
  Se  Se3  4  0.1636  0.0000  0.3271  1.0
  C  C4  4  0.1672  0.0000  0.8327  1.0
  C  C5  2  0.0000  0.5000  0.5000  1.0
  Br  Br6  2  0.0000  0.5000  0.0000  1.0
]