data_[Tm4P1Pb2S1]
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
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.6380]
_cell_length_b [3.8672]
_cell_length_c [8.0563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2196]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Tm4PPb2S]
_chemical_formula_sum '[Tm4 P1 Pb2 S1]'
_cell_volume [198.5800]
_cell_formula_units_Z [1]
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  2  0.2352  0.0000  0.6988  1.0
  Tm  Tm1  2  0.2684  0.5000  0.3018  1.0
  P  P2  1  0.5000  0.0000  0.5000  1.0
  Pb  Pb3  1  0.0000  0.0000  0.0000  1.0
  Pb  Pb4  1  0.5000  0.5000  0.0000  1.0
  S  S5  1  0.0000  0.5000  0.5000  1.0
]