data_[Tm12Sn4Se24]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.0365]
_cell_length_b [13.8001]
_cell_length_c [6.9538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tm3SnSe6]
_chemical_formula_sum '[Tm12 Sn4 Se24]'
_cell_volume [1059.1011]
_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  0.1864  0.1018  0.0152  1.0
  Tm  Tm1  4  0.0000  0.4066  0.1215  1.0
  Sn  Sn2  4  0.0000  0.1739  0.5024  1.0
  Se  Se3  8  0.1658  0.4661  0.8236  1.0
  Se  Se4  8  0.1689  0.2675  0.2953  1.0
  Se  Se5  4  0.0000  0.0079  0.2449  1.0
  Se  Se6  4  0.0000  0.2314  0.8778  1.0
]