data_[Er9Sc3In9Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Sc  1.3600  1.6000  0.8850
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.1314]
_cell_length_b [8.1314]
_cell_length_c [22.3778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Er3ScIn3Se8]
_chemical_formula_sum '[Er9 Sc3 In9 Se24]'
_cell_volume [1281.3686]
_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
[
  Er  Er0  9  0.0000  0.5000  0.0000  1.0
  Sc  Sc1  3  0.0000  0.0000  0.0000  1.0
  In  In2  9  0.0000  0.5000  0.5000  1.0
  Se  Se3  18  0.0109  0.5055  0.7363  1.0
  Se  Se4  6  0.0000  0.0000  0.2615  1.0
]