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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/9/00/93/9009304.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_9009304
loop_
_publ_author_name
'Giuseppetti, G.'
'Tadini, C.'
_publ_section_title
;
 Lazulite, (Mg,Fe)Al2(OH)2(PO4)2: structure refinement and hydrogen bonding
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              410
_journal_page_last               416
_journal_volume                  1983
_journal_year                    1983
_chemical_compound_source
'Graves Mountain, Lincoln County, Georgia, USA'
_chemical_formula_sum            'Al2 Fe0.134 H2 Mg0.866 O10 P2'
_chemical_name_mineral           Lazulite
_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                 120.51
_cell_angle_gamma                90
_cell_length_a                   7.144
_cell_length_b                   7.278
_cell_length_c                   7.228
_cell_volume                     323.778
_database_code_amcsd             0014778
_exptl_crystal_density_diffrn    3.143
_cod_original_formula_sum        '(Mg.866 Fe.134) Al2 P2 O10 H2'
_cod_database_code               9009304
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mg 0.00672 0.00564 0.00766 0.00068 0.00466 0.00161
Fe 0.00672 0.00564 0.00766 0.00068 0.00466 0.00161
Al 0.00384 0.00483 0.00471 0.00045 0.00175 0.00000
P 0.00365 0.00429 0.00452 -0.00023 0.00175 -0.00023
O1 0.00960 0.00671 0.00923 0.00227 0.00641 0.00138
O2 0.01228 0.00644 0.00943 0.00159 0.00718 0.00092
O3 0.00422 0.00751 0.00982 -0.00250 0.00214 -0.00138
O4 0.00480 0.00912 0.00943 -0.00272 0.00252 -0.00161
O5 0.00614 0.00725 0.00491 -0.00023 0.00214 -0.00138
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
Mg 0.00000 0.00000 0.00000 0.86600 0.00621
Fe 0.00000 0.00000 0.00000 0.13400 0.00621
Al -0.26740 0.26680 0.00640 1.00000 0.00469
P 0.24800 0.38540 0.24500 1.00000 0.00431
O1 -0.21250 0.01420 0.10600 1.00000 0.00773
O2 -0.28810 0.49980 -0.09300 1.00000 0.00861
O3 0.04360 0.26410 0.12450 1.00000 0.00785
O4 -0.56190 0.24270 -0.12920 1.00000 0.00836
O5 -0.25990 0.14670 -0.24120 1.00000 0.00646
H -0.36200 0.42500 0.20900 1.00000 0.00646