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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/74/9007451.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_9007451
loop_
_publ_author_name
'Lindberg, M. L.'
'Christ, C. L.'
_publ_section_title
;
 Crystal structures of the isostructural minerals lazulite,
 scorzalite and barbosalite
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica'
_journal_page_first              695
_journal_page_last               697
_journal_paper_doi               10.1107/S0365110X5900202X
_journal_volume                  12
_journal_year                    1959
_chemical_formula_sum            'Al2 Fe H2 O10 P2'
_chemical_name_mineral           Scorzalite
_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                 120.58
_cell_angle_gamma                90
_cell_length_a                   7.15
_cell_length_b                   7.31
_cell_length_c                   7.25
_cell_volume                     326.230
_database_code_amcsd             0009234
_exptl_crystal_density_diffrn    3.398
_cod_original_formula_sum        'Fe Al2 P2 O10 H2'
_cod_database_code               9007451
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_U_iso_or_equiv
Fe 0.00000 0.00000 0.00000 0.00823
Al 0.73200 0.26700 0.00400 0.00823
P 0.24900 0.11100 0.74700 0.00823
O1 0.21900 0.00000 0.90500 0.00823
O2 0.29100 0.00000 0.58900 0.00823
O3 0.04600 0.25400 0.12900 0.00823
O4 0.43200 0.25100 0.36600 0.00823
O-H5 0.74600 0.13000 0.74700 0.00823