data_[Li3Ca9Er9Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Er  1.2400  1.7500  1.0300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.1692]
_cell_length_b [8.1692]
_cell_length_c [20.3624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiCa3Er3Se8]
_chemical_formula_sum '[Li3 Ca9 Er9 Se24]'
_cell_volume [1176.8343]
_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
[
  Li  Li0  3  0.0000  0.0000  0.0000  1.0
  Ca  Ca1  9  0.0000  0.5000  0.5000  1.0
  Er  Er2  9  0.0000  0.5000  0.0000  1.0
  Se  Se3  18  0.0009  0.5004  0.2553  1.0
  Se  Se4  6  0.0000  0.0000  0.2528  1.0
]