# CIF file 
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'C5H11NaO8S'
_chemical_formula_sum 'C5 H11 Na O8 S'

loop_
_publ_author_name
 'A. H. Haines'
 'D. L. Hughes'
_journal_name_full_name
;
 Acta Crystallographica Section E: Crystallographic Communications
;
_journal_volume 72
_journal_year 2016
_journal_page_first 628
_journal_page_last 631
_publ_Section_title
;
 Crystal structure of sodium (1S)-D-lyxit-1-yl sulfonate
;

_aflow_title 'NaC$_{5}$H$_{11}$O$_{8}$S Structure'
_aflow_proto 'A5B11CD8E_aP26_1_5a_11a_a_8a_a'
_aflow_params 'a,b/a,c/a,\alpha,\beta,\gamma,x_{1},y_{1},z_{1},x_{2},y_{2},z_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5},x_{6},y_{6},z_{6},x_{7},y_{7},z_{7},x_{8},y_{8},z_{8},x_{9},y_{9},z_{9},x_{10},y_{10},z_{10},x_{11},y_{11},z_{11},x_{12},y_{12},z_{12},x_{13},y_{13},z_{13},x_{14},y_{14},z_{14},x_{15},y_{15},z_{15},x_{16},y_{16},z_{16},x_{17},y_{17},z_{17},x_{18},y_{18},z_{18},x_{19},y_{19},z_{19},x_{20},y_{20},z_{20},x_{21},y_{21},z_{21},x_{22},y_{22},z_{22},x_{23},y_{23},z_{23},x_{24},y_{24},z_{24},x_{25},y_{25},z_{25},x_{26},y_{26},z_{26}'
_aflow_params_values '4.8558,1.20466246551,1.81123604761,76.515,81.528,71.392,0.1957,0.1206,0.62783,0.2966,0.2336,0.7408,0.0562,0.3094,0.86872,0.1694,0.4162,-0.0197,-0.0682,0.5331,0.0947,0.158,-0.022,0.679,0.45,0.117,0.794,-0.096,0.433,0.816,0.246,0.548,-0.081,0.764,0.632,0.037,0.867,0.409,0.171,0.893,0.248,0.503,0.552,0.42,0.642,0.781,0.158,-0.018,0.345,0.159,0.144,0.035,0.799,0.113,0.14247,0.62758,0.42059,-0.0431,0.2976,0.55444,0.5597,0.2447,0.39414,0.708,0.8369,0.55456,0.3305,-0.052,0.37321,0.3613,0.4537,0.66271,-0.0376,0.1035,-0.05381,0.4056,0.2355,0.05675,0.0303,0.6739,0.17348,0.47392,0.02789,0.47548'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'aP26'

_symmetry_space_group_name_H-M "P 1"
_symmetry_Int_Tables_number 1
 
_cell_length_a    4.85580
_cell_length_b    5.84960
_cell_length_c    8.79500
_cell_angle_alpha 76.51500
_cell_angle_beta  81.52800
_cell_angle_gamma 71.39200
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C1 C 1 a 0.19570 0.12060 0.62783 1.00000
C2 C 1 a 0.29660 0.23360 0.74080 1.00000
C3 C 1 a 0.05620 0.30940 0.86872 1.00000
C4 C 1 a 0.16940 0.41620 -0.01970 1.00000
C5 C 1 a -0.06820 0.53310 0.09470 1.00000
H1 H 1 a 0.15800 -0.02200 0.67900 1.00000
H2 H 1 a 0.45000 0.11700 0.79400 1.00000
H3 H 1 a -0.09600 0.43300 0.81600 1.00000
H4 H 1 a 0.24600 0.54800 -0.08100 1.00000
H5 H 1 a 0.76400 0.63200 0.03700 1.00000
H6 H 1 a 0.86700 0.40900 0.17100 1.00000
H7 H 1 a 0.89300 0.24800 0.50300 1.00000
H8 H 1 a 0.55200 0.42000 0.64200 1.00000
H9 H 1 a 0.78100 0.15800 -0.01800 1.00000
H10 H 1 a 0.34500 0.15900 0.14400 1.00000
H11 H 1 a 0.03500 0.79900 0.11300 1.00000
Na1 Na 1 a 0.14247 0.62758 0.42059 1.00000
O1 O 1 a -0.04310 0.29760 0.55444 1.00000
O2 O 1 a 0.55970 0.24470 0.39414 1.00000
O3 O 1 a 0.70800 0.83690 0.55456 1.00000
O4 O 1 a 0.33050 -0.05200 0.37321 1.00000
O5 O 1 a 0.36130 0.45370 0.66271 1.00000
O6 O 1 a -0.03760 0.10350 -0.05381 1.00000
O7 O 1 a 0.40560 0.23550 0.05675 1.00000
O8 O 1 a 0.03030 0.67390 0.17348 1.00000
S1 S 1 a 0.47392 0.02789 0.47548 1.00000