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有求必应，多加金币啊
data_CSD_CIF_CITARC01
_audit_creation_date 2012-01-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CITARC01
_chemical_formula_sum 'C6 H10 O8'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a 6.2343(10)
_cell_length_b 9.2882(14)
_cell_length_c 15.246(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.69319(14) 0.26801(10) 0.64366(6)
O2 O 0.42389(15) 0.20934(10) 0.55299(6)
O3 O 0.64047(14) 0.56736(10) 0.52715(5)
O4 O 0.53381(15) 0.92420(9) 0.55374(5)
O5 O 0.72521(15) 0.84818(10) 0.66835(6)
O6 O 0.68255(14) 0.55164(10) 0.76122(5)
O7 O 0.93127(14) 0.55712(10) 0.65386(6)
O8 O 0.00901(13) 0.5536(1) 0.87512(6)
C1 C 0.52476(19) 0.29704(12) 0.60785(7)
C2 C 0.40656(18) 0.43666(13) 0.62201(8)
C3 C 0.55731(17) 0.56625(12) 0.61395(7)
C4 C 0.42817(18) 0.70635(12) 0.62853(8)
C5 C 0.56458(19) 0.83768(12) 0.61270(7)
C6 C 0.74666(19) 0.55661(12) 0.67841(7)
H1 H 0.347(3) 0.4312(16) 0.6776(11)
H2 H 0.298(2) 0.4455(15) 0.5777(10)
H3 H 0.475(3) 0.128(2) 0.5606(12)
H4 H 0.766(4) 0.573(2) 0.5293(16)
H5 H 0.374(3) 0.7095(17) 0.6887(10)
H6 H 0.307(2) 0.7087(15) 0.5882(9)
H7 H 0.807(4) 0.921(2) 0.6573(13)
H8 H 0.795(4) 0.557(2) 0.7971(15)
H9 H 0.090(4) 0.629(2) 0.8760(13)
H10 H -0.033(3) 0.535(2) 0.9275(14) |
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