data_[Tm4Tl2P1S1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.6080]
_cell_length_b [3.8086]
_cell_length_c [8.1539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6308]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Tm4Tl2PS]
_chemical_formula_sum '[Tm4 Tl2 P1 S1]'
_cell_volume [197.6221]
_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  0.2374  0.5000  0.2022  1.0
  Tm  Tm1  2  0.2686  0.0000  0.7992  1.0
  Tl  Tl2  1  0.0000  0.5000  0.5000  1.0
  Tl  Tl3  1  0.5000  0.0000  0.5000  1.0
  P  P4  1  0.5000  0.5000  0.0000  1.0
  S  S5  1  0.0000  0.0000  0.0000  1.0
]