data_[Tm12Te2P6S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Te  2.1000  1.4000  1.2933
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4085]
_cell_length_b [3.9619]
_cell_length_c [8.0207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1088]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm6TeP3S2]
_chemical_formula_sum '[Tm12 Te2 P6 S4]'
_cell_volume [536.5041]
_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  0.0012  0.0000  0.7238  1.0
  Tm  Tm1  4  0.1646  0.5000  0.5888  1.0
  Tm  Tm2  4  0.1771  0.5000  0.0807  1.0
  Te  Te3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1641  0.0000  0.8306  1.0
  P  P5  2  0.0000  0.5000  0.5000  1.0
  S  S6  4  0.1686  0.0000  0.3350  1.0
]