data_[Tm12Si2P4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Si  1.9000  1.1000  0.5400
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.5400]
_cell_length_b [3.9946]
_cell_length_c [8.0693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9275]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm6SiP2Se3]
_chemical_formula_sum '[Tm12 Si2 P4 Se6]'
_cell_volume [548.7530]
_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  0.0042  0.0000  0.2401  1.0
  Tm  Tm1  4  0.1625  0.5000  0.0952  1.0
  Tm  Tm2  4  0.1718  0.5000  0.5714  1.0
  Si  Si3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1673  0.0000  0.3350  1.0
  Se  Se5  4  0.1676  0.0000  0.8321  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]