data_[Tm5Tl4Cu1]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5216]
_cell_length_b [3.5216]
_cell_length_c [20.3033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tm5Tl4Cu]
_chemical_formula_sum '[Tm5 Tl4 Cu1]'
_cell_volume [251.8023]
_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  0.5000  0.5000  0.0800  1.0
  Tm  Tm1  2  0.5000  0.5000  0.2904  1.0
  Tm  Tm2  1  0.5000  0.5000  0.5000  1.0
  Tl  Tl3  2  0.0000  0.0000  0.1867  1.0
  Tl  Tl4  2  0.0000  0.0000  0.3953  1.0
  Cu  Cu5  1  0.0000  0.0000  0.0000  1.0
]