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LK99-Pb9P6CuO25_Cu_on_Pb(2).cif
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LK99-Pb9P6CuO25_Cu_on_Pb(2).cif
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# generated using pymatgen
data_CuP6Pb9O25
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.78881139
_cell_length_b 9.55435885
_cell_length_c 7.37499247
_cell_angle_alpha 90.09803615
_cell_angle_beta 89.94179964
_cell_angle_gamma 119.35223950
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuP6Pb9O25
_chemical_formula_sum 'Cu1 P6 Pb9 O25'
_cell_volume 601.20278784
_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 0.95321000 0.73690000 0.35934000 1
Pb Pb1 1 0.00223000 0.25142000 0.75098000 1
Pb Pb2 1 0.21445000 0.19820000 0.27381000 1
Pb Pb3 1 0.74490000 0.74531000 0.76387000 1
Pb Pb4 1 0.77953000 0.98644000 0.28067000 1
Pb Pb5 1 0.25110000 0.00434000 0.75792000 1
Pb Pb6 1 0.68083000 0.34384000 0.00125000 1
Pb Pb7 1 0.32306000 0.66524000 0.00484000 1
Pb Pb8 1 0.33825000 0.67242000 0.48957000 1
Pb Pb9 1 0.65744000 0.32831000 0.49365000 1
P P10 1 0.61175000 0.58921000 0.23731000 1
P P11 1 0.37015000 0.39196000 0.74887000 1
P P12 1 0.41117000 0.02923000 0.24495000 1
P P13 1 0.60851000 0.98175000 0.74867000 1
P P14 1 0.97935000 0.39884000 0.25463000 1
P P15 1 0.02783000 0.63040000 0.73552000 1
O O16 1 0.50362000 0.66504000 0.24183000 1
O O17 1 0.47249000 0.30930000 0.75483000 1
O O18 1 0.34797000 0.84661000 0.24748000 1
O O19 1 0.69473000 0.16747000 0.74982000 1
O O20 1 0.16028000 0.50174000 0.25577000 1
O O21 1 0.84707000 0.53213000 0.73907000 1
O O22 1 0.70683000 0.63213000 0.05889000 1
O O23 1 0.26126000 0.35126000 0.91635000 1
O O24 1 0.34673000 0.07836000 0.07899000 1
O O25 1 0.65481000 0.91395000 0.91340000 1
O O26 1 0.92330000 0.31167000 0.06924000 1
O O27 1 0.09741000 0.73767000 0.90429000 1
O O28 1 0.25995000 0.33621000 0.58013000 1
O O29 1 0.72714000 0.65832000 0.40169000 1
O O30 1 0.65107000 0.91793000 0.57478000 1
O O31 1 0.36022000 0.08525000 0.42001000 1
O O32 1 0.08931000 0.74346000 0.56613000 1
O O33 1 0.92479000 0.26882000 0.40749000 1
O O34 1 0.51861000 0.40431000 0.25717000 1
O O35 1 0.47997000 0.57775000 0.73775000 1
O O36 1 0.59365000 0.12144000 0.24141000 1
O O37 1 0.42729000 0.91309000 0.75013000 1
O O38 1 0.90084000 0.50623000 0.28580000 1
O O39 1 0.09909000 0.51545000 0.72278000 1
O O40 1 0.99782000 0.95063000 0.34472000 1