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bad_occu.cif
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bad_occu.cif
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data_110578-ICSD
#c2014 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States. All rights reserved.
_database_code_ICSD 110578
_audit_creation_date 2008/08/01
_chemical_name_systematic
;
Heptakis(dimethylammonium)
Tetradecakis(phosphato(V))heptaalumoheptacobaltate
;
_chemical_formula_structural '((C H3)2 N H2)7 (Al7 Co7 (P O4)14)'
_chemical_formula_sum 'C14 H56 Al7 Co7 N7 O56 P14'
_publ_section_title
;
Transformations of a layer and a chain aluminophosphates to the
zeotype Al-P-M-O-GIS (M= Co2+, Mn2+, Mg2+)
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Microporous and Mesoporous Materials' 2007 98 47 54 MIMMFJ
_publ_author_name
;
Li Jiyang;Song Yu;Yu Jihong;Chen Peng;Xu Ruren
;
_cell_length_a 71.008(4)
_cell_length_b 13.7444(6)
_cell_length_c 14.3221(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 13977.83
_cell_formula_units_Z 8
_symmetry_space_group_name_H-M 'F d d 2'
_symmetry_Int_Tables_number 43
_refine_ls_R_factor_all 0.0796
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x+1/4, -y+1/4, z+1/4'
2 '-x+1/4, y+1/4, z+1/4'
3 '-x, -y, z'
4 'x, y, z'
5 'x+1/4, -y+3/4, z+3/4'
6 'x+3/4, -y+1/4, z+3/4'
7 'x+3/4, -y+3/4, z+1/4'
8 '-x+1/4, y+3/4, z+3/4'
9 '-x+3/4, y+1/4, z+3/4'
10 '-x+3/4, y+3/4, z+1/4'
11 '-x, -y+1/2, z+1/2'
12 '-x+1/2, -y, z+1/2'
13 '-x+1/2, -y+1/2, z'
14 'x, y+1/2, z+1/2'
15 'x+1/2, y, z+1/2'
16 'x+1/2, y+1/2, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3
C4+ 4
Co2+ 2
H1- -1
H1+ 1
N3- -3
O2- -2
P5+ 5
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
Co1 Co2+ 8 a 0 0.5 0.31404(17) .778 0
Al1 Al3+ 16 b 0.29291(4) 0.4814(2) 0.3377(2) .778 0
Al2 Al3+ 16 b 0.11218(4) 0.7347(2) -0.1304(2) .778 0
Co2 Co2+ 16 b 0.07444(3) 0.50479(13) 0.14527(14) .778 0
Al3 Al3+ 8 a 0.25 0.75 -0.1409(3) .778 0
Co3 Co2+ 16 b 0.02880(3) 0.26675(16) 0.88311(14) .778 0
Al4 Al3+ 16 b 0.22120(3) 0.51675(16) 0.13311(14) .778 0
Co4 Co2+ 16 b 0.14860(3) 0.48384(15) 0.32219(14) .778 0
Al5 Al3+ 16 b 0.18107(3) 0.75596(17) 0.1011(2) .778 0
Co5 Co2+ 16 b 0.06893(3) 0.00596(17) 0.3511(2) .778 0
P1 P5+ 16 b 0.07683(4) 0.6720(2) -0.0079(2) 1. 0
P2 P5+ 16 b 0.03751(4) 0.59468(17) 0.2338(3) 1. 0
P3 P5+ 16 b 0.18479(4) 0.5852(2) 0.2461(2) 1. 0
P4 P5+ 16 b 0.14603(4) 0.8190(2) -0.0229(2) 1. 0
P5 P5+ 16 b 0.21569(5) 0.68348(17) -0.0179(3) 1. 0
P6 P5+ 16 b 0.11186(5) 0.4051(2) 0.2204(2) 1. 0
P7 P5+ 16 b 0.25748(4) 0.4182(2) 0.2144(2) 1. 0
O1 O2- 16 b 0.09663(15) 0.4842(7) 0.2203(8) 1. 0
O2 O2- 16 b 0.16139(16) 0.7639(9) 0.0294(8) 1. 0
O3 O2- 16 b 0.13040(15) 0.4525(8) 0.2297(9) 1. 0
O4 O2- 16 b 0.27602(17) 0.4570(9) 0.2564(8) 1. 0
O5 O2- 16 b 0.09256(18) 0.7243(8) -0.0554(9) 1. 0
O6 O2- 16 b 0.05598(16) 0.5349(8) 0.2388(8) 1. 0
O7 O2- 16 b 0.02049(17) 0.5295(9) 0.2281(8) 1. 0
O8 O2- 16 b 0.20471(12) 0.5434(7) 0.2287(8) 1. 0
O9 O2- 16 b 0.17179(15) 0.4983(8) 0.2547(9) 1. 0
O10 O2- 16 b 0.24424(15) 0.4983(8) 0.1936(8) 1. 0
O11 O2- 16 b 0.20225(16) 0.7530(7) 0.0253(7) 1. 0
O12 O2- 16 b 0.11206(16) 0.3478(8) 0.1302(8) 1. 0
O13 O2- 16 b 0.22885(13) 0.7459(7) -0.0750(8) 1. 0
O14 O2- 16 b 0.08398(15) 0.6097(7) 0.0719(7) 1. 0
O15 O2- 16 b 0.17891(17) 0.6494(8) 0.1691(8) 1. 0
O16 O2- 16 b 0.06503(16) 0.6121(7) -0.0743(8) 1. 0
O17 O2- 16 b 0.31431(14) 0.4927(6) 0.2816(7) 1. 0
O18 O2- 16 b 0.13266(15) 0.7454(9) -0.068(1) 1. 0
O19 O2- 16 b 0.06396(16) 0.3971(8) 0.0854(7) 1. 0
O20 O2- 16 b 0.22481(16) 0.6216(8) 0.0543(8) 1. 0
O21 O2- 16 b 0.11401(12) 0.6333(7) -0.2026(7) 1. 0
O22 O2- 16 b 0.29647(13) 0.3831(7) 0.4170(7) 1. 0
O23 O2- 16 b 0.24710(13) 0.3585(7) 0.2920(7) 1. 0
O24 O2- 16 b 0.01171(12) 0.3929(7) 0.3805(8) 1. 0
O25 O2- 16 b 0.03715(15) 0.6624(9) 0.1462(8) 1. 0
O26 O2- 16 b 0.10794(15) 0.3422(7) 0.3051(7) 1. 0
O27 O2- 16 b 0.15576(15) 0.3789(7) 0.4062(8) 1. 0
O28 O2- 16 b 0.03622(13) 0.6558(8) 0.3216(6) 1. 0
N1 N3- 16 b 0.1087(2) -0.3186(12) 0.2546(12) 1. 0
N2 N3- 16 b 0.0366(2) 0.3212(9) 0.2229(13) 1. 0
N3 N3- 16 b 0.0676(2) 0.5598(11) 0.4423(11) 1. 0
N4 N3- 8 a 0.25000 -0.75000 0.6925(14) 1. 0
C1 C4+ 16 b 0.1023(9) -0.227(3) 0.282(5) .5 0
C2 C4+ 16 b 0.0956(5) -0.243(2) 0.239(3) .5 0
C3 C4+ 16 b 0.1244(5) -0.268(3) 0.219(3) .5 0
C4 C4+ 16 b 0.1199(5) -0.272(3) 0.186(2) .5 0
C5 C4+ 16 b 0.0228(7) 0.252(3) 0.195(4) .25 0
C6 C4+ 16 b 0.0194(5) 0.272(4) 0.190(4) .5 0
C7 C4+ 16 b 0.0221(12) 0.272(9) 0.174(6) .25 0
C8 C4+ 16 b 0.0529(4) 0.301(3) 0.281(3) .25 0
C9 C4+ 16 b 0.0379(9) 0.232(3) 0.269(4) .5 0
C10 C4+ 16 b 0.0522(8) 0.275(5) 0.267(5) .25 0
C11 C4+ 16 b 0.0528(2) 0.5406(14) 0.5100(14) .5 0
C12 C4+ 16 b 0.0701(14) 0.457(2) 0.445(7) .5 0
C13 C4+ 16 b 0.0845(3) 0.4967(16) 0.4515(17) .5 0
C14 C4+ 16 b 0.0867(5) 0.526(5) 0.431(5) .5 0
C15 C4+ 16 b 0.2460(5) -0.693(2) 0.7751(18) .5 0
C16 C4+ 16 b 0.2330(3) -0.7275(17) 0.7376(16) .5 0
#Position of Element of H Is Undetermined.
#Position of Element of H Is Undetermined