#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/74/9007469.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_9007469
loop_
_publ_author_name
'Kleber, W.'
'Liebau, F.'
'Piatkowiak, E.'
_publ_section_title
;
 Zur struktur des phosphophyllits, Zn2Fe[PO4]2*4H2O
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              795
_journal_page_last               795
_journal_paper_doi               10.1107/S0365110X61002369
_journal_volume                  14
_journal_year                    1961
_chemical_formula_sum            'Fe H8 O12 P2 Zn2'
_chemical_name_mineral           Phosphophyllite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 120.25
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.23
_cell_length_b                   5.08
_cell_length_c                   10.49
_cell_volume                     470.919
_database_code_amcsd             0009263
_exptl_crystal_density_diffrn    3.164
_cod_original_formula_sum        'Fe Zn2 P2 O12 H8'
_cod_database_code               9007469
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+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_type_symbol
_atom_site_attached_hydrogens
Fe 0.00000 0.00000 0.00000 Fe 0
Zn 0.50000 0.78000 0.14800 Zn 0
P 0.31700 0.21000 0.00000 P 0
O1 0.15900 0.34000 0.46700 O 0
O2 0.34400 0.50000 0.01900 O 0
O3 0.33300 0.46000 0.39000 O 0
O4 0.41500 0.11000 0.15500 O 0
Wat1 0.00200 0.33000 0.12900 O 2
Wat2 0.18300 0.17000 0.18800 O 2
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
;
2023-05-10T18:50:45+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 0009263
