data_[Zr8In8]
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 [Pmmn]
_cell_length_a [5.3151]
_cell_length_b [12.6573]
_cell_length_c [5.4984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [ZrIn]
_chemical_formula_sum '[Zr8 In8]'
_cell_volume [369.9041]
_cell_formula_units_Z [8]
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  0.2500  0.1665  1
  Zr  Zr1  4  0.0000  0.3778  0.6926  1
  In  In2  4  0.0000  0.1354  0.6698  1
  In  In3  2  0.0000  0.0000  0.1955  1
  In  In4  2  0.0000  0.5000  0.1891  1
]