#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/73/9017351.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_9017351
loop_
_publ_author_name
'Lafuente, B.'
'Downs, R. T.'
'Yang H and Jenkins, R. A.'
_publ_section_title
;
 Calcioferrite with composition (Ca3.94Sr0.06)Mg1.01(Fe2.93Al1.07)(PO4)6(OH)4*12H2O
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              116
_journal_page_last               117
_journal_volume                  70
_journal_year                    2014
_chemical_compound_source        'Moculta quarry, Angaston, Australia'
_chemical_formula_sum
'Al0.534 Ca1.97 Fe1.465 H14 Mg0.5 O20 P3 Sr0.03'
_chemical_name_mineral           Calcioferrite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.161
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1936
_cell_length_b                   24.1959
_cell_length_c                   6.3218
_cell_volume                     1558.910
_database_code_amcsd             0020012
_exptl_crystal_density_diffrn    2.629
_cod_data_source_file            inputs/fixed/downloads/12/12210.cif
_cod_data_source_block           12210
_cod_original_formula_sum        'Ca1.97 Sr.03 Mg.5 Fe1.465 Al.534 P3 O20 H14'
_cod_database_code               9017351
loop_
_space_group_symop_operation_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
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.00000 0.06262 0.25000 0.97000 0.01378 Ca 0
Sr1 0.00000 0.06262 0.25000 0.03000 0.01378 Sr 0
Ca2 0.00000 0.33191 0.25000 1.00000 0.01546 Ca 0
Mg 0.00000 0.47193 0.25000 0.50000 0.01301 Mg 0
Fe1 0.25000 0.25000 0.00000 0.65100 0.00757 Fe 0
Al1 0.25000 0.25000 0.00000 0.34900 0.00757 Al 0
Fe2 0.00000 0.16865 -0.25000 0.81400 0.00762 Fe 0
Al2 0.00000 0.16865 -0.25000 0.18500 0.00762 Al 0
P1 0.50000 0.30208 -0.25000 1.00000 0.01145 P 0
P2 0.26354 0.11351 0.96145 1.00000 0.01383 P 0
O1 0.61355 0.26286 0.70741 1.00000 0.01975 O 0
O2 0.47000 0.34019 0.56247 1.00000 0.01642 O 0
O3 0.31304 0.17285 0.00510 1.00000 0.01891 O 0
O4 0.37823 0.08573 0.85462 1.00000 0.02014 O 0
O5 0.14385 0.11435 0.80555 1.00000 0.01919 O 0
O6 0.22342 0.08585 0.16495 1.00000 0.02842 O 0
O-h 0.36753 0.27149 0.23426 1.00000 0.01734 O 0
OW1 0.15977 0.32890 0.52251 1.00000 0.03140 O 0
OW2 0.11195 0.02555 0.57697 1.00000 0.02290 O 0
Wat3A 0.11636 0.46651 0.60754 0.50000 0.02808 O 2
Wat3B 0.11928 0.47925 0.53196 0.50000 0.01990 O 2
H11 0.17798 0.34235 0.62021 1.00000 0.03000 H 0
H12 0.21305 0.31142 0.48304 1.00000 0.03000 H 0
H21 0.12256 0.05814 0.67317 1.00000 0.03000 H 0
H22 0.19146 0.01559 0.55282 1.00000 0.03000 H 0
H1 0.37163 0.24959 0.30337 1.00000 0.03000 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:58:08+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 0020012
