#------------------------------------------------------------------------------
#$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/06/9010616.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_9010616
loop_
_publ_author_name
'Grew, E. S.'
'Armbruster, T.'
'Medenbach, O.'
'Yates, M. G.'
'Carson, C. J.'
_publ_section_title
;
 Tassieite, (Na,_)Ca2(Mg,Fe2+,Fe3+)2(Fe3+,Mg)2(Fe2+,Mg)2(PO4)6*2H2O, a new
 hydrothermal wicksite-group mineral in fluorapatite nodules from granulite-
 facies paragneiss in the Larsemann Hills, Prydz Bay, East Antarctica
 Sample: 2
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              293
_journal_page_last               305
_journal_paper_doi               10.2113/gscanmin.45.2.293
_journal_volume                  45
_journal_year                    2007
_chemical_compound_source        'Larsemann Hills, Prydz Bay, East Antarctica'
_chemical_formula_sum            'Ca2 Fe3.314 H4 Mg2.686 Na0.463 O26 P6'
_chemical_name_mineral           Tassieite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4595
_cell_length_b                   11.5955
_cell_length_c                   12.7504
_cell_volume                     1842.103
_database_code_amcsd             0006137
_exptl_crystal_density_diffrn    3.415
_cod_original_formula_sum        'Na.463 Ca2 Fe3.314 Mg2.686 P6 O26 H4'
_cod_database_code               9010616
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na 0.00000 -0.50000 0.50000 0.46300 0.05066 Na 0
Ca 0.23841 0.00148 0.37498 1.00000 0.01482 Ca 0
Fe2+1 0.15147 -0.23132 0.20756 0.23200 0.01216 Fe 0
Fe3+1 0.15147 -0.23132 0.20756 0.08400 0.01216 Fe 0
Mg1 0.15147 -0.23132 0.20756 0.68400 0.01216 Mg 0
Fe3+2 0.16801 0.22717 0.54175 0.68400 0.00887 Fe 0
Mg2 0.16801 0.22717 0.54175 0.31600 0.00887 Mg 0
Fe2+3 0.01814 -0.46041 0.27722 0.65700 0.03116 Fe 0
Mg3 0.01814 -0.46041 0.27722 0.34300 0.03116 Mg 0
P1 0.10935 0.22866 0.79975 1.00000 0.01064 P 0
P2 0.40130 0.24099 0.44377 1.00000 0.01115 P 0
P3 0.26527 -0.02302 0.62460 1.00000 0.01153 P 0
O1 0.00300 0.28720 0.77250 1.00000 0.01355 O 0
O2 0.09080 0.10500 0.83530 1.00000 0.01469 O 0
O3 0.18120 0.22500 0.70160 1.00000 0.01305 O 0
O4 0.16550 0.30000 0.88480 1.00000 0.01165 O 0
O5 0.33560 0.24210 0.54560 1.00000 0.01140 O 0
O6 0.15250 -0.18320 0.36130 1.00000 0.01241 O 0
O7 0.40870 0.11580 0.40600 1.00000 0.01608 O 0
O8 0.01220 0.20620 0.53330 1.00000 0.01355 O 0
O9 0.19060 -0.41740 0.20380 1.00000 0.01494 O 0
O10 0.14910 -0.04150 0.18910 1.00000 0.01469 O 0
O11 0.19840 0.05570 0.55230 1.00000 0.01229 O 0
O12 0.17450 0.39600 0.54940 1.00000 0.01545 O 0
Ow 0.02680 0.00910 0.37880 1.00000 0.02242 O 0
H1 0.00700 0.05600 0.41400 1.00000 0.01773 H 0
H2 -0.00100 -0.06400 0.39400 1.00000 0.15705 H 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:43:27+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006137
