data_[Li3Ca9Tm9Se24]
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
  Tm  1.2500  1.7500  1.0950
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.1397]
_cell_length_b [8.1397]
_cell_length_c [20.3163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiCa3Tm3Se8]
_chemical_formula_sum '[Li3 Ca9 Tm9 Se24]'
_cell_volume [1165.7207]
_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
  Ca  Ca1  9  0.0000  0.5000  0.5000  1
  Tm  Tm2  9  0.0000  0.5000  0.0000  1
  Se  Se3  18  0.0020  0.5010  0.2555  1
  Se  Se4  6  0.0000  0.0000  0.2533  1
]