data_[Tm1Zr2B6]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.5451]
_cell_length_b [5.5451]
_cell_length_c [3.6199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Tm(ZrB3)2]
_chemical_formula_sum '[Tm1 Zr2 B6]'
_cell_volume [96.3925]
_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  1  0.0000  0.0000  0.0000  1
  Zr  Zr1  2  0.3333  0.6667  0.0000  1
  B  B2  6  0.0000  0.3361  0.5000  1
]