data_[Tm2P2Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7019]
_cell_length_b [6.9383]
_cell_length_c [7.9804]
_cell_angle_alpha [87.8094]
_cell_angle_beta [87.3821]
_cell_angle_gamma [82.0373]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TmPSe4]
_chemical_formula_sum '[Tm2 P2 Se8]'
_cell_volume [366.9308]
_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  2  0.2036  0.7041  0.0556  1.0
  P  P1  2  0.3117  0.2582  0.8197  1.0
  Se  Se2  2  0.0822  0.5177  0.7612  1.0
  Se  Se3  2  0.1217  0.0193  0.7909  1.0
  Se  Se4  2  0.3898  0.2821  0.0879  1.0
  Se  Se5  2  0.4144  0.7665  0.3419  1.0
]