data_[Tm12Ge2P4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Ge  2.0100  1.2500  0.7700
  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 [17.5513]
_cell_length_b [4.0053]
_cell_length_c [8.0691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9064]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm6GeP2Se3]
_chemical_formula_sum '[Tm12 Ge2 P4 Se6]'
_cell_volume [550.6195]
_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  0.0045  0.0000  0.2424  1.0
  Tm  Tm1  4  0.1634  0.5000  0.0964  1.0
  Tm  Tm2  4  0.1720  0.5000  0.5714  1.0
  Ge  Ge3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1674  0.0000  0.3351  1.0
  Se  Se5  4  0.1673  0.0000  0.8322  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]