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# generated using pymatgen
data_Al3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27012567
_cell_length_b 4.27012567
_cell_length_c 7.74077817
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3Ir
_chemical_formula_sum 'Al6 Ir2'
_cell_volume 122.23527844
_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 1 0.00000000 0.00000000 0.25000000 1
Al Al1 1 0.00000000 0.00000000 0.75000000 1
Al Al2 1 0.33333333 0.66666667 0.57989058 1
Al Al3 1 0.66666667 0.33333333 0.07989058 1
Al Al4 1 0.66666667 0.33333333 0.42010942 1
Al Al5 1 0.33333333 0.66666667 0.92010942 1
Ir Ir6 1 0.33333333 0.66666667 0.25000000 1
Ir Ir7 1 0.66666667 0.33333333 0.75000000 1
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