data_[Sm12Ge4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.3881]
_cell_length_b [14.1591]
_cell_length_c [6.9836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sm3GeSe6]
_chemical_formula_sum '[Sm12 Ge4 Se24]'
_cell_volume [1126.0811]
_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  0.1841  0.0979  0.0175  1.0
  Sm  Sm1  4  0.0000  0.4035  0.1114  1.0
  Ge  Ge2  4  0.0000  0.1992  0.4767  1.0
  Se  Se3  8  0.1627  0.4684  0.8152  1.0
  Se  Se4  8  0.1694  0.2668  0.2937  1.0
  Se  Se5  4  0.0000  0.0344  0.3239  1.0
  Se  Se6  4  0.0000  0.2194  0.8497  1.0
]