#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/42/9004203.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_9004203
loop_
_publ_author_name
'Grice, J. D.'
'Robinson, G. W.'
_publ_section_title
;
 Feruvite, a new member of the tourmaline group, and its crystal structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              199
_journal_page_last               203
_journal_volume                  27
_journal_year                    1989
_chemical_compound_source        'Cuvier Island, New Zealand'
_chemical_formula_sum
'Al4.722 B3 Ca0.62 Fe1.992 H4 Mg2.025 Na0.38 O31 Si6 Ti0.291'
_chemical_name_mineral           Feruvite
_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                   16.012
_cell_length_b                   16.012
_cell_length_c                   7.245
_cell_formula_units_Z            3
_cell_volume                     1608.645
_database_code_amcsd             0005228
_exptl_crystal_density_diffrn    3.209
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'(Ca.62 Na.38) Fe1.992 Mg2.025 Ti.291 Al4.722 B3 Si6 O31 H4'
_cod_database_code               9004203
loop_
_space_group_symop_operation_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
Ca 0.00000 0.00000 0.22220 0.62000 ?
Na 0.00000 0.00000 0.22220 0.38000 ?
Fe1 0.12299 0.06149 0.63661 0.51000 ?
Mg1 0.12299 0.06149 0.63661 0.40300 ?
Ti 0.12299 0.06149 0.63661 0.09700 ?
Al 0.29832 0.26167 0.61132 0.78700 ?
Mg2 0.29832 0.26167 0.61132 0.13600 ?
Fe2 0.29832 0.26167 0.61132 0.07700 ?
B 0.11001 0.22003 0.45175 1.00000 ?
Si 0.19151 0.18985 0.00000 1.00000 ?
O1 0.00000 0.00000 0.78120 1.00000 ?
O2 0.06070 0.12140 0.47640 1.00000 ?
O3 0.26600 0.13300 0.51250 1.00000 ?
O4 0.09190 0.18380 0.07100 1.00000 ?
O5 0.18140 0.09070 0.09020 1.00000 ?
O6 0.19530 0.18620 0.77890 1.00000 ?
O7 0.28420 0.28350 0.07890 1.00000 ?
O8 0.20880 0.26950 0.44110 1.00000 ?
H1 0.00000 0.00000 0.72500 1.00000 0.01000
H2 0.25800 0.12900 0.41200 1.00000 0.01000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005228
