data_[Al4Co5Mo1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Co  1.8800  1.3500  0.7683
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.7995]
_cell_length_b [2.7995]
_cell_length_c [15.1356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Al4Co5Mo]
_chemical_formula_sum '[Al4 Co5 Mo1]'
_cell_volume [118.6213]
_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
[
  Al  Al0  2  0.0000  0.0000  0.2113  1
  Al  Al1  2  0.0000  0.0000  0.4039  1
  Co  Co2  2  0.5000  0.5000  0.1143  1
  Co  Co3  2  0.5000  0.5000  0.3087  1
  Co  Co4  1  0.5000  0.5000  0.5000  1
  Mo  Mo5  1  0.0000  0.0000  0.0000  1
]