data_[Tm12P2S6N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.3621]
_cell_length_b [3.6741]
_cell_length_c [7.5501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm6PS3N2]
_chemical_formula_sum '[Tm12 P2 S6 N4]'
_cell_volume [438.7834]
_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  0.0169  0.0000  0.2577  1.0
  Tm  Tm1  4  0.1693  0.5000  0.1182  1.0
  Tm  Tm2  4  0.1779  0.5000  0.5626  1.0
  P  P3  2  0.0000  0.5000  0.0000  1.0
  S  S4  4  0.1630  0.0000  0.8304  1.0
  S  S5  2  0.0000  0.5000  0.5000  1.0
  N  N6  4  0.1710  0.0000  0.3391  1.0
]