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Pb9P6NiO25_Lai.cif
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Pb9P6NiO25_Lai.cif
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# generated using pymatgen
data_NiP6Pb9O25
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.81545316
_cell_length_b 9.81545316
_cell_length_c 7.38640486
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiP6Pb9O25
_chemical_formula_sum 'Ni1 P6 Pb9 O25'
_cell_volume 616.28904766
_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
Pb Pb0 1 0.00239306 0.77400621 0.25993012 1
Pb Pb1 1 0.99812636 0.24844536 0.76110974 1
Pb Pb2 1 0.22599379 0.22838685 0.25993012 1
Pb Pb3 1 0.75155464 0.74968100 0.76110974 1
Pb Pb4 1 0.77161317 0.99760696 0.25993012 1
Pb Pb5 1 0.25031902 0.00187366 0.76110974 1
Pb Pb6 1 0.33333331 0.66666663 0.00835637 1
Pb Pb7 1 0.33333331 0.66666663 0.49169937 1
Pb Pb8 1 0.66666669 0.33333334 0.49398873 1
Ni Ni9 1 0.66666669 0.33333334 0.98880743 1
P P10 1 0.62665062 0.59186992 0.22440608 1
P P11 1 0.38122719 0.39148076 0.75878252 1
P P12 1 0.40813008 0.03478067 0.22440608 1
P P13 1 0.60851924 0.98974645 0.75878252 1
P P14 1 0.96521936 0.37334941 0.22440608 1
P P15 1 0.01025358 0.61877284 0.75878252 1
O O16 1 0.48973916 0.62816423 0.24894033 1
O O17 1 0.48205467 0.30886529 0.76738621 1
O O18 1 0.37183577 0.86157493 0.24894033 1
O O19 1 0.69113471 0.17318938 0.76738621 1
O O20 1 0.13842504 0.51026081 0.24894033 1
O O21 1 0.82681059 0.51794530 0.76738621 1
O O22 1 0.75183365 0.71392481 0.09022597 1
O O23 1 0.25620830 0.33295543 0.91244669 1
O O24 1 0.28607519 0.03790882 0.09022597 1
O O25 1 0.66704457 0.92325289 0.91244669 1
O O26 1 0.96209121 0.24816638 0.09022597 1
O O27 1 0.07674714 0.74379173 0.91244669 1
O O28 1 0.28955184 0.35959682 0.57755068 1
O O29 1 0.71267408 0.61404341 0.40937993 1
O O30 1 0.64040318 0.92995504 0.57755068 1
O O31 1 0.38595659 0.09863064 0.40937993 1
O O32 1 0.07004499 0.71044819 0.57755068 1
O O33 1 0.90136939 0.28732595 0.40937993 1
O O34 1 0.56070776 0.42172060 0.15270778 1
O O35 1 0.48841677 0.57533880 0.77710702 1
O O36 1 0.57827937 0.13898717 0.15270778 1
O O37 1 0.42466117 0.91307791 0.77710702 1
O O38 1 0.86101280 0.43929224 0.15270778 1
O O39 1 0.08692206 0.51158323 0.77710702 1
O O40 1 0.00000000 -0.00000000 0.33142891 1