data_[Sm12As4Se24]
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
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.3202]
_cell_length_b [14.0970]
_cell_length_c [7.0687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sm3AsSe6]
_chemical_formula_sum '[Sm12 As4 Se24]'
_cell_volume [1128.0272]
_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  8  0.1816  0.0991  0.0139  1.0
  Sm  Sm1  4  0.0000  0.4022  0.1158  1.0
  As  As2  4  0.0000  0.1795  0.4904  1.0
  Se  Se3  8  0.1616  0.2592  0.3153  1.0
  Se  Se4  8  0.1641  0.4694  0.8154  1.0
  Se  Se5  4  0.0000  0.0140  0.2639  1.0
  Se  Se6  4  0.0000  0.2318  0.8554  1.0
]