data_[Sm8Mg4Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Mg  1.3100  1.5000  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6874]
_cell_length_b [9.0392]
_cell_length_c [13.0241]
_cell_angle_alpha [102.9560]
_cell_angle_beta [96.4021]
_cell_angle_gamma [92.7213]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sm2MgSe4]
_chemical_formula_sum '[Sm8 Mg4 Se16]'
_cell_volume [874.0177]
_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  2  0.1250  0.6821  0.3474  1
  Sm  Sm1  2  0.2464  0.8896  0.0180  1
  Sm  Sm2  2  0.3498  0.0452  0.6349  1
  Sm  Sm3  2  0.3932  0.6446  0.7255  1
  Mg  Mg4  2  0.1313  0.1954  0.3105  1
  Mg  Mg5  2  0.2246  0.4232  0.0168  1
  Se  Se6  2  0.0790  0.6664  0.1223  1
  Se  Se7  2  0.1000  0.1808  0.1093  1
  Se  Se8  2  0.1404  0.7638  0.5875  1
  Se  Se9  2  0.2381  0.3365  0.6571  1
  Se  Se10  2  0.2911  0.9872  0.3950  1
  Se  Se11  2  0.3219  0.4425  0.3811  1
  Se  Se12  2  0.4163  0.9803  0.8412  1
  Se  Se13  2  0.4227  0.6202  0.9347  1
]