data_[Al6In2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.3450]
_cell_length_b [5.7880]
_cell_length_c [6.4983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Al3In]
_chemical_formula_sum '[Al6 In2]'
_cell_volume [163.4257]
_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
[
  Al  Al0  4  0.0000  0.2617  0.1391  1
  Al  Al1  2  0.0000  0.5000  0.7574  1
  In  In2  2  0.0000  0.0000  0.5846  1
]