data_[Tm12In4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.1213]
_cell_length_b [13.9051]
_cell_length_c [6.8379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tm3InSe6]
_chemical_formula_sum '[Tm12 In4 Se24]'
_cell_volume [1057.4255]
_cell_formula_units_Z [4]
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
[
  Tm  Tm0  8  0.1855  0.0975  0.9840  1.0
  Tm  Tm1  4  0.0000  0.4066  0.8869  1.0
  In  In2  4  0.0000  0.2037  0.5092  1.0
  Se  Se3  8  0.1632  0.4653  0.1827  1.0
  Se  Se4  8  0.1752  0.2745  0.7203  1.0
  Se  Se5  4  0.0000  0.0325  0.6824  1.0
  Se  Se6  4  0.0000  0.2208  0.1328  1.0
]