data_[Tm8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8788]
_cell_length_b [4.0359]
_cell_length_c [11.2504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7245]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm2Se3]
_chemical_formula_sum '[Tm8 Se12]'
_cell_volume [555.2667]
_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  4  0.1173  0.5000  0.3412  1.0
  Tm  Tm1  4  0.2437  0.0000  0.8367  1.0
  Se  Se2  4  0.1182  0.5000  0.8510  1.0
  Se  Se3  4  0.1233  0.0000  0.1665  1.0
  Se  Se4  4  0.1466  0.0000  0.5302  1.0
]