data_[Zr2Ti4Sb6]
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 [Pmc2_1]
_cell_length_a [3.9015]
_cell_length_b [10.6878]
_cell_length_c [6.5150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [ZrTi2Sb3]
_chemical_formula_sum '[Zr2 Ti4 Sb6]'
_cell_volume [271.6659]
_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  0.1106  0.5142  1.0
  Ti  Ti1  2  0.0000  0.2130  0.9913  1.0
  Ti  Ti2  2  0.5000  0.4729  0.0095  1.0
  Sb  Sb3  2  0.0000  0.3840  0.2998  1.0
  Sb  Sb4  2  0.5000  0.0706  0.1785  1.0
  Sb  Sb5  2  0.5000  0.2885  0.7080  1.0
]