data_[Tm6Te2Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.9039]
_cell_length_b [3.9552]
_cell_length_c [10.8068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tm3TeSe]
_chemical_formula_sum '[Tm6 Te2 Se2]'
_cell_volume [290.8293]
_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  2  0.2056  0.2500  0.4392  1
  Tm  Tm1  2  0.2173  0.2500  0.7606  1
  Tm  Tm2  2  0.3276  0.7500  0.0613  1
  Te  Te3  2  0.0513  0.2500  0.1525  1
  Se  Se4  2  0.4587  0.7500  0.3507  1
]