data_[Tm4Se6]
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 [P4bm]
_cell_length_a [7.5545]
_cell_length_b [7.5545]
_cell_length_c [17.6396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Tm2Se3]
_chemical_formula_sum '[Tm4 Se6]'
_cell_volume [1006.6957]
_cell_formula_units_Z [2]
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  0.1681  0.6681  0.4776  1
  Se  Se1  4  0.1422  0.3578  0.5648  1
  Se  Se2  2  0.0000  0.0000  0.4152  1
]