#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/01/9000193.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_9000193
loop_
_publ_author_name
'Moore, P. B.'
_publ_section_title
;
 Crystal chemistry of the basic iron phosphates
;
_journal_name_full               'American Mineralogist'
_journal_page_first              135
_journal_page_last               169
_journal_volume                  55
_journal_year                    1970
_chemical_formula_sum            'Fe5 H5 O17 P3'
_chemical_name_mineral           Rockbridgeite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-B 2 2b'
_symmetry_space_group_name_H-M   'B b m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.783
_cell_length_b                   16.805
_cell_length_c                   5.172
_cell_volume                     1197.956
_database_code_amcsd             0000198
_exptl_crystal_density_diffrn    3.599
_cod_original_formula_sum        'Fe5 P3 O17 H5'
_cod_database_code               9000193
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,y,1/2+z
-x,1/2+y,z
1/2-x,1/2+y,1/2+z
x,1/2-y,-z
1/2+x,1/2-y,1/2-z
x,y,-z
1/2+x,y,1/2-z
-x,-y,z
1/2-x,-y,1/2+z
x,1/2-y,z
1/2+x,1/2-y,1/2+z
-x,1/2+y,-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,-y,1/2-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
Fe1 0.00000 0.00000 0.00000 1.00000 0.00127 Fe 0
Fe2 0.06870 0.15740 0.00000 1.00000 0.02077 Fe 0
Fe3 0.32140 0.13850 0.23850 0.50000 0.00127 Fe 0
P1 0.14200 0.04320 0.50000 1.00000 0.00101 P 0
P2 0.48060 0.25000 0.00000 1.00000 0.00963 P 0
O1 0.04770 0.25000 0.25080 1.00000 0.03014 O 0
O2 0.08290 0.06050 0.26150 1.00000 0.00709 O 0
O-H3 0.31320 0.25000 0.38760 0.50000 0.01026 O 1
O4 0.31260 0.03570 0.00000 1.00000 0.02356 O 0
O-H5 0.21750 0.17200 0.00000 1.00000 0.00950 O 1
O-H6 0.42040 0.10710 0.50000 1.00000 0.00393 O 1
O7 0.41710 0.17630 0.00000 1.00000 0.01153 O 0
O8 0.22760 0.10440 0.50000 1.00000 0.00127 O 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
;
2023-05-10T18:45:56+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 0000198
