data_[Tm2Zr2In6]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.2918]
_cell_length_b [4.2918]
_cell_length_c [14.3564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [TmZrIn3]
_chemical_formula_sum '[Tm2 Zr2 In6]'
_cell_volume [264.4381]
_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  0.0000  0.0000  0.9960  1
  Zr  Zr1  2  0.0000  0.0000  0.6250  1
  In  In2  4  0.0000  0.5000  0.2713  1
  In  In3  2  0.0000  0.0000  0.4266  1
]