data_[Tm12Ga4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.0916]
_cell_length_b [13.8136]
_cell_length_c [6.7049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tm3GaSe6]
_chemical_formula_sum '[Tm12 Ga4 Se24]'
_cell_volume [1027.2865]
_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  0.1839  0.0980  0.0151  1.0
  Tm  Tm1  4  0.0000  0.4046  0.1148  1.0
  Ga  Ga2  4  0.0000  0.2027  0.4801  1.0
  Se  Se3  8  0.1632  0.4657  0.8170  1.0
  Se  Se4  8  0.1689  0.2695  0.2929  1.0
  Se  Se5  4  0.0000  0.0390  0.3291  1.0
  Se  Se6  4  0.0000  0.2185  0.8406  1.0
]