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Y3Al5O12_mp-3050_primitive.cif
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Y3Al5O12_mp-3050_primitive.cif
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# generated using pymatgen
data_Y3Al5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.50330222
_cell_length_b 10.50330222
_cell_length_c 10.50330222
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Al5O12
_chemical_formula_sum 'Y12 Al20 O48'
_cell_volume 891.981187964
_cell_formula_units_Z 4
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
Y Y1 1 0.625000 0.250000 0.875000 1
Y Y2 1 0.750000 0.625000 0.875000 1
Y Y3 1 0.250000 0.875000 0.625000 1
Y Y4 1 0.875000 0.625000 0.250000 1
Y Y5 1 0.625000 0.875000 0.750000 1
Y Y6 1 0.875000 0.750000 0.625000 1
Y Y7 1 0.375000 0.750000 0.125000 1
Y Y8 1 0.250000 0.375000 0.125000 1
Y Y9 1 0.750000 0.125000 0.375000 1
Y Y10 1 0.125000 0.375000 0.750000 1
Y Y11 1 0.375000 0.125000 0.250000 1
Y Y12 1 0.125000 0.250000 0.375000 1
Al Al13 1 0.875000 0.250000 0.125000 1
Al Al14 1 0.125000 0.750000 0.875000 1
Al Al15 1 0.875000 0.125000 0.750000 1
Al Al16 1 0.750000 0.875000 0.125000 1
Al Al17 1 0.625000 0.375000 0.250000 1
Al Al18 1 0.250000 0.625000 0.375000 1
Al Al19 1 0.625000 0.750000 0.375000 1
Al Al20 1 0.250000 0.125000 0.875000 1
Al Al21 1 0.750000 0.375000 0.625000 1
Al Al22 1 0.375000 0.625000 0.750000 1
Al Al23 1 0.125000 0.875000 0.250000 1
Al Al24 1 0.375000 0.250000 0.625000 1
Al Al25 1 1.000000 1.000000 0.500000 1
Al Al26 1 1.000000 1.000000 0.000000 1
Al Al27 1 0.500000 1.000000 0.500000 1
Al Al28 1 0.500000 0.500000 0.000000 1
Al Al29 1 0.500000 1.000000 0.000000 1
Al Al30 1 1.000000 0.500000 0.000000 1
Al Al31 1 0.500000 0.500000 0.500000 1
Al Al32 1 1.000000 0.500000 0.500000 1
O O33 1 0.980339 0.800857 0.881486 1
O O34 1 0.699143 0.679482 0.080629 1
O O35 1 0.679482 0.080629 0.699143 1
O O36 1 0.080629 0.699143 0.679482 1
O O37 1 0.618514 0.699143 0.519661 1
O O38 1 0.098853 0.618514 0.419371 1
O O39 1 0.881486 0.401147 0.080629 1
O O40 1 0.820518 0.519661 0.401147 1
O O41 1 0.679482 0.098853 0.980339 1
O O42 1 0.098853 0.980339 0.679482 1
O O43 1 0.080629 0.881486 0.401147 1
O O44 1 0.980339 0.679482 0.098853 1
O O45 1 0.699143 0.519661 0.618514 1
O O46 1 0.519661 0.618514 0.699143 1
O O47 1 0.401147 0.080629 0.881486 1
O O48 1 0.419371 0.820518 0.800857 1
O O49 1 0.800857 0.419371 0.820518 1
O O50 1 0.419371 0.098853 0.618514 1
O O51 1 0.519661 0.401147 0.820518 1
O O52 1 0.320518 0.901147 0.019661 1
O O53 1 0.800857 0.881486 0.980339 1
O O54 1 0.618514 0.419371 0.098853 1
O O55 1 0.881486 0.980339 0.800857 1
O O56 1 0.820518 0.800857 0.419371 1
O O57 1 0.019661 0.199143 0.118514 1
O O58 1 0.300857 0.320518 0.919371 1
O O59 1 0.320518 0.919371 0.300857 1
O O60 1 0.919371 0.300857 0.320518 1
O O61 1 0.381486 0.300857 0.480339 1
O O62 1 0.901147 0.381486 0.580629 1
O O63 1 0.118514 0.598853 0.919371 1
O O64 1 0.179482 0.480339 0.598853 1
O O65 1 0.179482 0.199143 0.580629 1
O O66 1 0.118514 0.019661 0.199143 1
O O67 1 0.381486 0.580629 0.901147 1
O O68 1 0.598853 0.179482 0.480339 1
O O69 1 0.199143 0.118514 0.019661 1
O O70 1 0.480339 0.598853 0.179482 1
O O71 1 0.580629 0.901147 0.381486 1
O O72 1 0.199143 0.580629 0.179482 1
O O73 1 0.580629 0.179482 0.199143 1
O O74 1 0.598853 0.919371 0.118514 1
O O75 1 0.480339 0.381486 0.300857 1
O O76 1 0.300857 0.480339 0.381486 1
O O77 1 0.019661 0.320518 0.901147 1
O O78 1 0.919371 0.118514 0.598853 1
O O79 1 0.901147 0.019661 0.320518 1
O O80 1 0.401147 0.820518 0.519661 1