#------------------------------------------------------------------------------
#$Date: 2010-04-11 07:25:02 +0300 (Sun, 11 Apr 2010) $
#$Revision: 1079 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9013173.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_9013173
loop_
_publ_author_name
'Harlow, G. E.'
'Hawthorne, F. C.'
_publ_section_title
;
 Herderite from Mogok, Myanmar, and comparison with hydroxyl-herderite from
 Ehrenfriedersdorf, Germany
 Locality: Sauberg mine, Morgenrother Zug, Ehrenfriedersdorf, Germany
 Note: 20517
 Note: Occupancies derived from X-ray diffraction analysis
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1545
_journal_page_last               1549
_journal_volume                  93
_journal_year                    2008
_chemical_formula_sum            'Be Ca F0.515 H0.485 O4.485 P'
_chemical_name_mineral           Herderite
_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                 90.184
_cell_angle_gamma                90
_cell_length_a                   9.7615
_cell_length_b                   7.6680
_cell_length_c                   4.7853
_cell_volume                     358.184
_exptl_crystal_density_diffrn    3.006
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_4659'
_[local]_cod_chemical_formula_sum_orig 'Ca Be P O4.485 (F.515 H.485)'
_cod_database_code               9013173
loop_
_symmetry_equiv_pos_as_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
Ca 0.33054 0.11215 0.99672 1.00000 0.00938
Be 0.33905 0.41430 0.53640 1.00000 0.00900
P 0.08141 0.27112 0.47175 1.00000 0.00671
O1 0.03997 0.39849 0.24550 1.00000 0.00957
O2 0.45738 0.28281 0.65139 1.00000 0.00917
O3 0.19302 0.34533 0.67079 1.00000 0.00936
O4 0.14412 0.10715 0.33320 1.00000 0.00978
FO5 0.33181 0.41132 0.20637 0.51500 0.01190
O-HO5 0.33181 0.41132 0.20637 0.48500 0.01190
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
Ca 0.00899 0.00969 0.00946 -0.00064 0.00065 -0.00093
Be 0.00780 0.00990 0.00930 0.00030 0.00020 0.00090
P 0.00598 0.00669 0.00747 -0.00018 0.00013 0.00001
O1 0.00940 0.00890 0.01040 0.00060 -0.00070 0.00240
O2 0.00710 0.01040 0.01010 0.00200 0.00170 0.00150
O3 0.00650 0.01200 0.00960 -0.00220 0.00060 -0.00100
O4 0.01130 0.00690 0.01120 0.00110 0.00300 -0.00030
FO5 0.01250 0.01380 0.00940 0.00120 -0.00130 -0.00070
OHO5 0.01250 0.01380 0.00940 0.00120 -0.00130 -0.00070