data_[Zr10In6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [8.8353]
_cell_length_b [9.0524]
_cell_length_c [4.4829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Zr5In3]
_chemical_formula_sum '[Zr10 In6]'
_cell_volume [358.5457]
_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  4  0.0000  0.2403  0.5000  1.0
  Zr  Zr1  4  0.2500  0.2500  0.0000  1.0
  Zr  Zr2  2  0.0000  0.0000  0.0000  1.0
  In  In3  4  0.2497  0.5000  0.5000  1.0
  In  In4  2  0.0000  0.5000  0.0000  1.0
]