data_[Zr10Al2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.5426]
_cell_length_b [3.1831]
_cell_length_c [7.5500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2323]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Zr5Al]
_chemical_formula_sum '[Zr10 Al2]'
_cell_volume [267.6559]
_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  0.0592  0.0000  0.6128  1.0
  Zr  Zr1  2  0.1704  0.5000  0.3252  1.0
  Zr  Zr2  2  0.2101  0.5000  0.9485  1.0
  Zr  Zr3  2  0.3390  0.0000  0.6830  1.0
  Zr  Zr4  2  0.3950  0.0000  0.2695  1.0
  Al  Al5  2  0.4929  0.5000  0.9944  1.0
]