#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/53/9015364.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_9015364
loop_
_publ_author_name
'Biagioni, C.'
'Merlino, S.'
'Parodi, G. C.'
'Perchiazzi, N.'
_publ_section_title
;
 Crystal chemistry of minerals of the wohlerite group from the Los Archipelago, Guinea
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              593
_journal_page_last               609
_journal_paper_doi               10.3749/canmin.50.3.593
_journal_volume                  50
_journal_year                    2012
_chemical_compound_source
'the nepheline syenites of the Los Archipelago, Guinea'
_chemical_formula_sum
'Ca3.841 F2.5 Fe0.402 Mn0.116 Na1.733 Nb0.461 O15.5 Si4 Ti0.539 Zr0.884'
_chemical_name_mineral           Wohlerite
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.1168
_cell_angle_gamma                90
_cell_length_a                   10.80498
_cell_length_b                   10.25458
_cell_length_c                   7.28606
_cell_formula_units_Z            2
_cell_volume                     762.779
_database_code_amcsd             0019479
_exptl_crystal_density_diffrn    3.395
_cod_original_formula_sum
'Ca3.841 (Nb.461 Ti.539) (Zr.884 Mn.116) Fe.402 Na1.733 Si4 O15.5 F2.5'
_cod_database_code               9015364
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,-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
Ca1 0.34587 0.29856 0.55109 0.99100 0.01293
Nb 0.12664 0.05439 0.18665 0.46100 0.01356
Ti 0.12664 0.05439 0.18665 0.53900 0.01356
Zr 0.34331 0.28845 0.05357 0.88400 0.00842
Mn 0.34331 0.28845 0.05357 0.11600 0.00842
Ca2 0.14530 0.68454 0.19921 0.62900 0.01093
Fe2 0.14530 0.68454 0.19921 0.37100 0.01093
Ca3 0.36868 0.91202 0.05497 0.98500 0.01136
Ca4 0.15256 0.68285 0.69964 0.96900 0.01144
Fe4 0.15256 0.68285 0.69964 0.03100 0.01144
Na1 0.12071 0.06860 0.68802 0.82200 0.01850
Ca1B 0.12071 0.06860 0.68802 0.17800 0.01850
Na2 0.36610 0.91639 0.55095 0.91100 0.01610
Ca2B 0.36610 0.91639 0.55095 0.08900 0.01610
Si1 0.08083 0.37295 0.19737 1.00000 0.00813
Si2 0.07316 0.36510 0.63719 1.00000 0.00815
Si3 0.43726 0.61300 0.56187 1.00000 0.00839
Si4 0.43164 0.61251 0.12396 1.00000 0.00783
O1 0.00622 0.23828 0.11610 1.00000 0.01410
O2 -0.01991 0.24162 0.61980 1.00000 0.01310
O3 0.00954 0.50333 0.09210 1.00000 0.01770
O4 0.01860 0.50030 0.69180 1.00000 0.01860
O5 0.23359 0.37046 0.20740 1.00000 0.01570
O6 0.22203 0.33521 0.77630 1.00000 0.01700
O7 0.48720 0.47122 0.64910 1.00000 0.01460
O8 0.45854 0.46462 0.07360 1.00000 0.01460
O9 0.47547 0.23540 0.31900 1.00000 0.01340
O10 0.46701 0.21858 0.91250 1.00000 0.01650
O11 0.28510 0.64045 0.51270 1.00000 0.01990
O12 0.28695 0.66807 0.02470 1.00000 0.01630
O13 0.24870 0.11496 0.03760 0.50000 0.02360
F13 0.24870 0.11496 0.03760 0.50000 0.02360
O14 0.22732 0.11474 0.44650 0.50000 0.02140
F14 0.22732 0.11474 0.44650 0.50000 0.02140
F15 0.23863 0.88857 0.74341 1.00000 0.01410
O16 0.21728 0.89070 0.22550 0.50000 0.01770
F16 0.21728 0.89070 0.22550 0.50000 0.01770
O17 0.08994 0.38911 0.42460 1.00000 0.02560
O18 0.52382 0.12368 0.63910 1.00000 0.01750
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019479
