data_[Zr2Ti10Sb12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9170]
_cell_length_b [11.9311]
_cell_length_c [6.9017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7964]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrTi5Sb6]
_chemical_formula_sum '[Zr2 Ti10 Sb12]'
_cell_volume [539.2026]
_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
[
  Zr  Zr0  2  0.0000  0.0000  0.0000  1
  Ti  Ti1  4  0.0000  0.1375  0.5000  1
  Ti  Ti2  4  0.0000  0.3163  0.0000  1
  Ti  Ti3  2  0.0000  0.5000  0.5000  1
  Sb  Sb4  8  0.2330  0.3264  0.7291  1
  Sb  Sb5  4  0.2170  0.5000  0.2264  1
]