data_[Ca3Sm3Sc12Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sm  1.1700  1.8500  1.2290
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.0998]
_cell_length_b [8.0998]
_cell_length_c [20.4643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaSm(ScSe2)4]
_chemical_formula_sum '[Ca3 Sm3 Sc12 Se24]'
_cell_volume [1162.7243]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.6299  1
  Sm  Sm1  3  0.0000  0.0000  0.9984  1
  Sc  Sc2  9  0.0039  0.5020  0.5008  1
  Sc  Sc3  3  0.0000  0.0000  0.3729  1
  Se  Se4  9  0.0082  0.5041  0.7568  1
  Se  Se5  9  0.1780  0.3560  0.5730  1
  Se  Se6  3  0.0000  0.0000  0.2421  1
  Se  Se7  3  0.0000  0.0000  0.7650  1
]