data_[Sm8As6Se1]
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 [P-3]
_cell_length_a [10.6181]
_cell_length_b [10.6181]
_cell_length_c [4.3951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Sm8As6Se]
_chemical_formula_sum '[Sm8 As6 Se1]'
_cell_volume [429.1348]
_cell_formula_units_Z [1]
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  6  0.0322  0.3370  0.7384  1
  Sm  Sm1  2  0.3333  0.6667  0.2547  1
  As  As2  6  0.1326  0.6562  0.7591  1
  Se  Se3  1  0.0000  0.0000  0.5000  1
]