data_[Na3Er3Sc12Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Er  1.2400  1.7500  1.0300
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.0677]
_cell_length_b [8.0677]
_cell_length_c [20.2026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NaEr(ScSe2)4]
_chemical_formula_sum '[Na3 Er3 Sc12 Se24]'
_cell_volume [1138.7679]
_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
[
  Na  Na0  3  0.0000  0.0000  0.6290  1.0
  Er  Er1  3  0.0000  0.0000  0.9960  1.0
  Sc  Sc2  9  0.0154  0.5077  0.5022  1.0
  Sc  Sc3  3  0.0000  0.0000  0.3731  1.0
  Se  Se4  9  0.0133  0.5066  0.7546  1.0
  Se  Se5  9  0.1785  0.3570  0.5755  1.0
  Se  Se6  3  0.0000  0.0000  0.2419  1.0
  Se  Se7  3  0.0000  0.0000  0.7630  1.0
]