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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004608.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_9004608
loop_
_publ_author_name
'Huminicki, D. M. C.'
'Hawthorne, F. C.'
_publ_section_title
;
 Refinement of the crystal structure of vayrynenite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1425
_journal_page_last               1432
_journal_paper_doi               10.2113/gscanmin.38.6.1425
_journal_volume                  38
_journal_year                    2000
_chemical_formula_sum            'Be F0.08 Fe0.226 H0.92 Mn0.774 O4.92 P0.988'
_chemical_name_mineral           Vayrynenite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.798
_cell_angle_gamma                90
_cell_length_a                   5.4044
_cell_length_b                   14.5145
_cell_length_c                   4.7052
_cell_formula_units_Z            4
_cell_volume                     359.917
_database_code_amcsd             0005701
_exptl_crystal_density_diffrn    3.247
_cod_original_formula_sum        '(Mn.774 Fe.226) P.988 Be O4.92 F.08 H.92'
_cod_database_code               9004608
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-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
Mn 0.24887 0.43928 0.93894 0.77400 0.00840
Fe 0.24887 0.43928 0.93894 0.22600 0.00840
P 0.19518 0.10456 0.54042 0.98800 0.00620
Be 0.43690 0.26250 0.78110 1.00000 0.00870
O(1) 0.36580 0.03931 0.75480 1.00000 0.00980
O(2) 0.46080 0.36598 0.65910 1.00000 0.00860
O(3) 0.34400 0.19313 0.51010 1.00000 0.00900
O(4) 0.10450 0.05938 0.24410 1.00000 0.00930
O(5) 0.21220 0.27691 0.96910 0.92000 0.00860
F(5) 0.21220 0.27691 0.96910 0.08000 0.00860
H 0.25600 0.25200 1.16800 0.92000 0.03400
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005701
