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LK99-Pb9P6CuO26H2_Cu_on_Pb(2).cif
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LK99-Pb9P6CuO26H2_Cu_on_Pb(2).cif
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# generated using pymatgen
data_CuP6H2Pb9O26
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.72351091
_cell_length_b 9.76259496
_cell_length_c 7.33474100
_cell_angle_alpha 89.95477266
_cell_angle_beta 89.98631001
_cell_angle_gamma 119.35828435
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuP6H2Pb9O26
_chemical_formula_sum 'Cu1 P6 H2 Pb9 O26'
_cell_volume 606.84207079
_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
Cu Cu0 1 0.29671000 0.05116000 0.33235000 1
Pb Pb1 1 0.32381000 0.67469000 0.98111000 1
Pb Pb2 1 0.65139000 0.32730000 0.98009000 1
Pb Pb3 1 0.66758000 0.35114000 0.48809000 1
Pb Pb4 1 0.32169000 0.66632000 0.47791000 1
Pb Pb5 1 0.75782000 0.00049000 0.75985000 1
Pb Pb6 1 0.99392000 0.24366000 0.24551000 1
Pb Pb7 1 0.99739000 0.77380000 0.76869000 1
Pb Pb8 1 0.74898000 0.76332000 0.23058000 1
Pb Pb9 1 0.22801000 0.23596000 0.76545000 1
P P10 1 0.40018000 0.38468000 0.22144000 1
P P11 1 0.59137000 0.62723000 0.73080000 1
P P12 1 0.61312000 0.02576000 0.23816000 1
P P13 1 0.37685000 0.97309000 0.72186000 1
P P14 1 0.96697000 0.59735000 0.22558000 1
P P15 1 0.01790000 0.40361000 0.72964000 1
O O16 1 0.31214000 0.48018000 0.22872000 1
O O17 1 0.66266000 0.51575000 0.73906000 1
O O18 1 0.51223000 0.84427000 0.23528000 1
O O19 1 0.47793000 0.15426000 0.72594000 1
O O20 1 0.14692000 0.66732000 0.22652000 1
O O21 1 0.83604000 0.33147000 0.73496000 1
O O22 1 0.58332000 0.49499000 0.22798000 1
O O23 1 0.40826000 0.53051000 0.72984000 1
O O24 1 0.50719000 0.10481000 0.25528000 1
O O25 1 0.48254000 0.89402000 0.72791000 1
O O26 1 0.88433000 0.41328000 0.23340000 1
O O27 1 0.10201000 0.58649000 0.73148000 1
O O28 1 0.36287000 0.28748000 0.04392000 1
O O29 1 0.64492000 0.73807000 0.90133000 1
O O30 1 0.70876000 0.08669000 0.05709000 1
O O31 1 0.26165000 0.90861000 0.88557000 1
O O32 1 0.90639000 0.64180000 0.05051000 1
O O33 1 0.07638000 0.34936000 0.89853000 1
O O34 1 0.65158000 0.73564000 0.56080000 1
O O35 1 0.35772000 0.27368000 0.38830000 1
O O36 1 0.27627000 0.91556000 0.54365000 1
O O37 1 0.73438000 0.08266000 0.39631000 1
O O38 1 0.07010000 0.34970000 0.55607000 1
O O39 1 0.90705000 0.65323000 0.39062000 1
O O40 1 0.00689000 0.00336000 0.92206000 1
O O41 1 0.08251000 0.98342000 0.30799000 1
H H42 1 0.03614000 0.87556000 0.35825000 1
H H43 1 0.04711000 0.99828000 0.04551000 1