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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/51/9015106.cif $
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#
# 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_9015106
loop_
_publ_author_name
'Moore, P. B.'
'Kampf, A. R.'
_publ_section_title
;
 Beraunite: Refinement, comparative crystal chemistry, and selected bond valences
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              263
_journal_page_last               281
_journal_volume                  201
_journal_year                    1992
_chemical_compound_source
'Campanian age marls of Mullica Hill, New Jersey, USA'
_chemical_formula_sum            'Fe6 H17 O27 P4'
_chemical_name_mineral           Beraunite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.34
_cell_angle_gamma                90
_cell_length_a                   20.953
_cell_length_b                   5.171
_cell_length_c                   19.266
_cell_volume                     2083.886
_database_code_amcsd             0019158
_exptl_crystal_density_diffrn    2.894
_[local]_cod_chemical_formula_sum_orig 'Fe6 O27 H17 P4'
_cod_database_code               9015106
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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(1) 0.00000 0.00000 0.00000 0.00925
Fe(2) 0.25000 0.25000 0.00000 0.00861
Fe(3) 0.04430 0.28470 0.17278 0.00785
Fe(4) 0.10813 0.03890 0.41529 0.00811
O-OH(1) 0.00740 0.04050 0.39130 0.00988
H-OH(1) 0.00200 0.89000 0.37900 0.01013
O-OH(2) 0.19260 0.02190 0.46200 0.01343
H-OH(2) 0.19400 0.10000 0.48100 0.01267
H-OH(3) 0.00000 -0.10000 0.25000 ?
O-OH(3) 0.00000 0.11420 0.25000 0.01140
OW(1) 0.38410 0.49150 0.31920 0.02394
HW(1a) 0.38600 0.38000 0.31300 0.02280
HW(1b) 0.37900 0.50000 0.29100 ?
OW(2) 0.24720 0.08570 0.09880 0.01748
HW(2a) 0.24300 0.19000 0.13400 0.01646
HW(2b) 0.28600 0.02000 0.10800 0.01646
OW(3) 0.23180 0.36390 0.21650 0.03926
HW(3a) 0.20600 0.40000 0.21100 0.03673
HW(3b) 0.23000 0.29000 0.22500 ?
P(1) 0.10518 0.47430 0.02374 0.00646
O(1) 0.17790 0.48370 0.01610 0.00937
O(2) 0.42450 0.25150 0.01990 0.00963
O(3) 0.42340 0.23270 0.50390 0.01039
O(4) 0.09060 0.44180 0.10000 0.01381
P(2) 0.40726 0.04656 0.18157 0.00760
O(5) 0.47880 0.05250 0.16670 0.01039
O(6) 0.10040 0.49300 0.24040 0.01229
O(7) 0.37830 0.31360 0.16380 0.01115
O(8) 0.12940 0.34310 0.36260 0.01241
_journal_paper_doi 10.1524/zkri.1992.201.3-4.263