data_[Sr8Sm4Zn4Se20]
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
  Zn  1.6500  1.3500  0.8800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1851]
_cell_length_b [18.6328]
_cell_length_c [12.7568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2SmZnSe5]
_chemical_formula_sum '[Sr8 Sm4 Zn4 Se20]'
_cell_volume [994.7682]
_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  0.1154  0.6875  1
  Sr  Sr1  4  0.0000  0.1214  0.3283  1
  Sm  Sm2  4  0.0000  0.2038  0.0209  1
  Zn  Zn3  4  0.0000  0.4418  0.4347  1
  Se  Se4  4  0.0000  0.0421  0.0373  1
  Se  Se5  4  0.0000  0.2979  0.6780  1
  Se  Se6  4  0.0000  0.3129  0.3607  1
  Se  Se7  4  0.0000  0.3567  0.0104  1
  Se  Se8  4  0.0000  0.4973  0.7661  1
]