data_[Sm3Mg3Sc12Se24]
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
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.0129]
_cell_length_b [8.0129]
_cell_length_c [20.0433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [SmMg(ScSe2)4]
_chemical_formula_sum '[Sm3 Mg3 Sc12 Se24]'
_cell_volume [1114.5087]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0011  1.0
  Mg  Mg1  3  0.0000  0.0000  0.3737  1.0
  Sc  Sc2  9  0.1704  0.3409  0.8324  1.0
  Sc  Sc3  3  0.0000  0.0000  0.6280  1.0
  Se  Se4  9  0.0091  0.5045  0.7574  1.0
  Se  Se5  9  0.1701  0.3402  0.5752  1.0
  Se  Se6  3  0.0000  0.0000  0.2431  1.0
  Se  Se7  3  0.0000  0.0000  0.7591  1.0
]