data_[Zr6In6]
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 [Pmc2_1]
_cell_length_a [5.2069]
_cell_length_b [9.7449]
_cell_length_c [5.4915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [ZrIn]
_chemical_formula_sum '[Zr6 In6]'
_cell_volume [278.6402]
_cell_formula_units_Z [6]
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  0.0798  0.4682  1
  Zr  Zr1  2  0.0000  0.4115  0.5125  1
  Zr  Zr2  2  0.5000  0.0927  0.8397  1
  In  In3  2  0.0000  0.2596  0.0007  1
  In  In4  2  0.5000  0.2372  0.3502  1
  In  In5  2  0.5000  0.4289  0.8286  1
]