#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/10/2101019.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101019
loop_
_publ_author_name
'Kassner, D.'
'Baur, W. H.'
'Joswig, W.'
'Eichhorn, K.'
'Wendschuh-Josties, M.'
'Kupcik, V.'
_publ_section_title
;
 A test of the importance of weak reflections in resolving a
 space-group ambiguity involving the presence or absence of an
 inversion centre
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              646
_journal_page_last               654
_journal_paper_doi               10.1107/S010876819300309X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Al4 Ca Fe H2 Li Mg Na O12 Si'
_chemical_formula_weight         397.34
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.484(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1138(2)
_cell_length_b                   8.8569(4)
_cell_length_c                   19.1851(10)
_cell_volume                     864.96(7)
_diffrn_radiation_type           Ag
_diffrn_radiation_wavelength     0.5607
_exptl_absorpt_coefficient_mu    0.768
_exptl_crystal_density_diffrn    3.051
_cod_data_source_file            sh0027.cif
_cod_data_source_block           sh0027a
_cod_original_cell_volume        864.96(12)
_cod_original_formula_sum        'H2 Al4 Ca1 Fe1 Li1 Mg1 Na1 O12 Si1'
_cod_database_code               2101019
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca .50000 .59368(2) .25000 .00994
Al(2) .24793(12) .41685(3) -.00005(3) .00472
Al(3) .75176(12) .58487(3) .00007(3) .00481
Al(11) .96396(10) .42742(4) .14210(2) .00446
Al(22) .04730(10) .24379(4) -.14210(3) .00468
Si(12) .03520(10) .57426(3) -.14475(2) .00422
Si(21) .45452(9) .25689(3) .14471(2) .00410
O(11) .96100(17) .44541(9) .05243(4) .00610
O(12) .04423(18) .56128(9) -.05974(4) .00631
O(21) .39490(17) .25395(7) .05975(5) .00613
O(22) .11932(17) .24913(8) -.05220(4) .00567
O(31) .86384(19) .59802(7) .17752(5) .00693
O(32) .1370(2) .58209(8) .32283(5) .00724
O(41) .26702(16) .77908(8) .16783(4) .00710
O(42) .71246(16) .78451(8) .33196(5) .00743
O(51) .28810(17) .39066(9) .17846(5) .00727
O(52) .73464(18) .39630(9) .32126(5) .00694
O(61) .45296(19) .56631(10) .05133(5) .00742
O(62) .54755(18) .43577(9) -.05129(5) .00791
H(11) .3663 .65500 .06200 .02
H(12) .6325 .34520 -.06040 .02
H(21) .4390 .59100 .09800 .02
H(22) .5610 .60100 .40500 .02
Li .251(2) .7545(8) -.0011(6) .02
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Al(11) O(11) 1.7263(9)
Al(11) O(31) 1.7531(8)
Al(11) O(41) 1.7547(8)
Al(11) O(51) 1.7661(9)
Si(12) O(32) 1.6240(8)
Si(12) O(12) 1.6312(9)
Si(12) O(42) 1.6320(8)
Si(12) O(52) 1.6322(10)
Al(2) O(11) 1.8743(10)
Al(2) O(22) 1.8747(8)
Al(2) O(61) 1.9041(10)
Al(2) O(62) 1.9053(10)
Al(2) O(21) 1.9488(9)
Al(2) O(12) 1.9506(9)
Ca O(31) 2.4272(9)
Ca O(32) 2.4300(10)
Ca O(51) 2.4509(9)
Ca O(52) 2.4599(9)
Ca O(42) 2.4866(8)
Ca O(41) 2.4984(7)
Al(22) O(22) 1.7295(10)
Al(22) O(42) 1.7549(9)
Al(22) O(52) 1.7550(9)
Al(22) O(32) 1.7608(9)
Si(21) O(31) 1.6270(8)
Si(21) O(51) 1.6287(9)
Si(21) O(41) 1.6290(9)
Si(21) O(21) 1.6295(10)
Al(3) O(22) 1.8577(8)
Al(3) O(11) 1.8639(9)
Al(3) O(62) 1.8996(10)
Al(3) O(61) 1.9016(11)
Al(3) O(12) 1.9812(10)
Al(3) O(21) 1.9822(9)
Li O(62) 2.098(9)
Li O(61) 2.157(9)
Li O(11) 2.203(9)
Li O(22) 2.204(10)
Li O(12) 2.256(9)
Li O(21) 2.257(10)
