data_[Zr2Al1Co1]
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
  Co  1.8800  1.3500  0.7683
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.1191]
_cell_length_b [3.1191]
_cell_length_c [7.2737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Zr2AlCo]
_chemical_formula_sum '[Zr2 Al1 Co1]'
_cell_volume [70.7659]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.9522  1
  Zr  Zr1  1  0.5000  0.5000  0.2667  1
  Al  Al2  1  0.0000  0.0000  0.5510  1
  Co  Co3  1  0.5000  0.5000  0.7301  1
]