#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000604.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9000604
loop_
_publ_author_name
'Guggenheim, S.'
'Bailey, S. W.'
_publ_section_title
;
 Refinement of the margarite structure in subgroup symmetry: correction,
 further refinement, and comments
;
_journal_name_full               'American Mineralogist'
_journal_page_first              186
_journal_page_last               187
_journal_volume                  63
_journal_year                    1978
_chemical_formula_sum            'Al4 Ca H2 O12 Si2'
_chemical_name_mineral           Margarite
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.5
_cell_angle_gamma                90
_cell_length_a                   5.104
_cell_length_b                   8.829
_cell_length_c                   19.148
_cell_volume                     858.898
_exptl_crystal_density_diffrn    3.079
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_615'
_[local]_cod_chemical_formula_sum_orig 'Ca Al4 Si2 O12 H2'
_cod_database_code               9000604
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca 0.00000 0.09330 0.25000 1.00000 0.01013
Al1 0.74490 0.91770 0.99960 1.00000 0.00671
Al2 0.24880 0.08580 -0.00030 1.00000 0.00557
Si1 0.46230 0.92640 0.14220 0.50000 0.00583
Al1 0.46230 0.92640 0.14220 0.50000 0.00583
Si2 0.45440 0.25670 0.14450 0.50000 0.00279
Al2 0.45440 0.25670 0.14450 0.50000 0.00279
Si11 0.53360 0.07390 0.85510 0.50000 0.00747
Al11 0.53360 0.07390 0.85510 0.50000 0.00747
Si22 0.54670 0.74400 0.85760 0.50000 0.01127
Al22 0.54670 0.74400 0.85760 0.50000 0.01127
O1 0.96200 0.44450 0.05270 1.00000 0.00633
O2 0.39500 0.25440 0.05900 1.00000 0.00633
O-H1 0.44900 0.56960 0.05070 1.00000 0.00507
O3 0.36600 0.09740 0.17810 1.00000 0.01013
O4 0.26700 0.77820 0.16820 1.00000 0.00760
O5 0.28900 0.39240 0.17880 1.00000 0.00760
O11 0.04500 0.56140 0.94010 1.00000 0.00760
O22 0.61800 0.75020 0.94680 1.00000 0.00633
O-H11 0.54300 0.43960 0.94820 1.00000 0.01013
O33 0.63900 0.91720 0.82360 1.00000 0.00633
O44 0.71200 0.21490 0.83230 1.00000 0.00760
O55 0.73700 0.60620 0.82170 1.00000 0.00887