data_[Cs1Tm6Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Tm  1.2500  1.7500  1.0950
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [10.9012]
_cell_length_b [10.9012]
_cell_length_c [4.1165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Cs(Tm3Se4)2]
_chemical_formula_sum '[Cs1 Tm6 Se8]'
_cell_volume [423.6523]
_cell_formula_units_Z [1]
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
[
  Cs  Cs0  1  0.0000  0.0000  0.5000  1
  Tm  Tm1  6  0.1389  0.4832  0.2501  1
  Se  Se2  6  0.0445  0.6857  0.2498  1
  Se  Se3  2  0.3333  0.6667  0.7496  1
]