#------------------------------------------------------------------------------
#$Date: 2012-02-28 16:44:07 +0100 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/99/9009998.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9009998
loop_
_publ_author_name
'Rastsvetaeva R K'
'Gurbanova O A'
'Chukanov N V'
_publ_section_title
;
 Crystal structure of greifensteinite
 Ca2Be4(Fe2+,Mn)5(PO4)6(OH)4*6H2O
 Locality: Greifenstein, Saxony, Germany
;
_journal_name_full               'Doklady Chemistry'
_journal_page_first              78
_journal_page_last               81
_journal_volume                  383
_journal_year                    2002
_chemical_formula_sum
'Al0.2 Be2 Ca Fe1.6 H6.71 Mg0.2 Mn0.35 O17 P3'
_[local]_cod_chemical_formula_sum_orig
'Ca Be2 (Fe1.6 Al.2 Mg.2) Mn.35 P3 O17 H6.71'
_chemical_name_mineral           Greifensteinite
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.68
_cell_angle_gamma                90
_cell_length_a                   15.903
_cell_length_b                   11.885
_cell_length_c                   6.677
_cell_volume                     1257.793
loop_
_symmetry_equiv_pos_as_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_occupancy
_atom_site_U_iso_or_equiv
Ca 0.00000 0.25800 0.25000 1.00000 0.02069
Be 0.33230 0.17460 0.29900 1.00000 0.01887
Fe 0.17080 0.16190 0.99660 0.80000 0.01520
Al 0.17080 0.16190 0.99660 0.10000 0.01520
Mg 0.17080 0.16190 0.99660 0.10000 0.01520
Mn 0.00000 0.00000 0.00000 0.35000 0.01684
P1 0.18670 0.11820 0.47830 1.00000 0.01305
P2 0.00000 0.27400 0.75000 1.00000 0.01596
O1 0.35800 0.49550 0.49360 1.00000 0.01900
O2 0.28040 0.09780 0.44650 1.00000 0.01925
O3 0.14320 0.18310 0.30100 1.00000 0.02090
O4 0.31940 0.31320 0.32720 1.00000 0.01849
O5 0.46170 0.29930 0.07410 1.00000 0.02495
O6 0.43270 0.14920 0.33330 1.00000 0.02508
O-H 0.30070 0.16230 0.06470 1.00000 0.01950
Ow1 0.09390 0.41900 0.22550 1.00000 0.02647
Wat2 0.00000 0.04090 0.25000 0.65000 0.05041
O-H2 0.00000 0.04090 0.25000 0.35000 0.05041
H1 0.07900 0.49400 0.19390 1.00000 0.05066
H2 0.13500 0.41100 0.31500 1.00000 0.06333
_cod_database_code 9009998