data_[Tm12Sn2Te4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Sn  1.9600  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2268]
_cell_length_b [12.4900]
_cell_length_c [7.2564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2877]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm6SnTe2Se3]
_chemical_formula_sum '[Tm12 Sn2 Te4 Se6]'
_cell_volume [618.2169]
_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  8  0.2492  0.3393  0.7271  1
  Tm  Tm1  4  0.2275  0.0000  0.7239  1
  Sn  Sn2  2  0.0000  0.0000  0.0000  1
  Te  Te3  4  0.0000  0.3344  0.0000  1
  Se  Se4  4  0.0000  0.1720  0.5000  1
  Se  Se5  2  0.0000  0.5000  0.5000  1
]