data_[Sr8Sm4Ge4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  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 [4.3695]
_cell_length_b [18.7219]
_cell_length_c [12.5675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2SmGeSe5]
_chemical_formula_sum '[Sr8 Sm4 Ge4 Se20]'
_cell_volume [1028.0842]
_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
[
  Sr  Sr0  4  0.0000  0.1164  0.6822  1
  Sr  Sr1  4  0.0000  0.1205  0.3219  1
  Sm  Sm2  4  0.0000  0.2091  0.0244  1
  Ge  Ge3  4  0.0000  0.4448  0.4423  1
  Se  Se4  4  0.0000  0.0445  0.0389  1
  Se  Se5  4  0.0000  0.2927  0.6776  1
  Se  Se6  4  0.0000  0.3193  0.3650  1
  Se  Se7  4  0.0000  0.3593  0.0042  1
  Se  Se8  4  0.0000  0.4990  0.7675  1
]