#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/44/9004401.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_9004401
loop_
_publ_author_name
'Taylor, M. C.'
'Cooper, M. A.'
'Hawthorne, F. C.'
_publ_section_title
;
 Local charge-compensation in hydroxyl-deficient uvite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1215
_journal_page_last               1221
_journal_volume                  33
_journal_year                    1995
_chemical_formula_sum
'Al6.45 B3 Ca0.43 Cr0.06 H3 Mg2.49 Na0.4 O31 Si6'
_chemical_name_mineral           Uvite
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   15.917
_cell_length_b                   15.917
_cell_length_c                   7.189
_cell_formula_units_Z            3
_cell_volume                     1577.326
_exptl_crystal_density_diffrn    3.045
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Ca.43 Na.4 Mg2.49 Al6.45 Cr.06 Si6 B3 H3 O31'
_cod_database_code               9004401
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+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
CaX 0.00000 0.00000 0.84080 0.43000 ?
NaX 0.00000 0.00000 0.84080 0.40000 ?
MgY 0.06148 0.93852 0.42690 0.57000 ?
AlY 0.06148 0.93852 0.42690 0.43000 ?
AlZ 0.26126 0.29749 0.45340 0.86000 ?
MgZ 0.26126 0.29749 0.45340 0.13000 ?
CrZ 0.26126 0.29749 0.45340 0.01000 ?
Si 0.18986 0.19175 0.06400 1.00000 ?
B 0.89040 0.10960 0.61130 1.00000 ?
H 0.12640 0.87360 0.68760 1.00000 0.03000
O1 0.00000 0.00000 0.29290 1.00000 ?
O2 0.93958 0.06042 0.57950 1.00000 ?
O3 0.13052 0.86948 0.55380 1.00000 ?
O4 0.90697 0.09303 -0.00870 1.00000 ?
O5 0.09146 0.90854 -0.02920 1.00000 ?
O6 0.18417 0.19430 0.28740 1.00000 ?
O7 0.28499 0.28554 -0.01370 1.00000 ?
O8 0.26962 0.20899 0.62490 1.00000 ?
