data_[Tm8Zr4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Zr  1.3300  1.5500  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.4664]
_cell_length_b [13.3570]
_cell_length_c [13.2708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Tm2ZrSe5]
_chemical_formula_sum '[Tm8 Zr4 Se20]'
_cell_volume [968.9599]
_cell_formula_units_Z [4]
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  8  0.0000  0.1495  0.5583  1.0
  Zr  Zr1  4  0.0000  0.1956  0.2500  1.0
  Se  Se2  8  0.0000  0.0478  0.1227  1.0
  Se  Se3  8  0.0000  0.3182  0.0783  1.0
  Se  Se4  4  0.0000  0.2573  0.7500  1.0
]