#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/52/9005263.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_9005263
loop_
_publ_author_name
'Tazzoli, V.'
'Domeneghetti, M. C.'
'Mazzi, F.'
'Cannillo, E.'
_publ_section_title
;
 The crystal structure of chiavennite
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              1339
_journal_page_last               1334
_journal_volume                  7
_journal_year                    1995
_chemical_formula_sum            'Be2 Ca H6 Mn O17 Si5'
_chemical_name_mineral           Chiavennite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2bc 2n'
_symmetry_space_group_name_H-M   'P n a b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.729
_cell_length_b                   31.326
_cell_length_c                   4.903
_cell_volume                     1340.699
_database_code_amcsd             0006609
_exptl_crystal_density_diffrn    2.613
_cod_original_formula_sum        'Ca Mn Be2 Si5 O17 H6'
_cod_database_code               9005263
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,-y,z
1/2-x,y,-z
x,1/2+y,1/2-z
-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+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
Ca 0.02750 0.01380 0.01380 0.00000 0.00040 0.00000
Mn 0.02340 0.01220 0.00990 -0.00180 0.00000 0.00050
Be 0.01660 0.00750 0.00290 -0.00100 0.00560 -0.00300
Si1 0.01700 0.01000 0.01010 0.00000 -0.00140 0.00000
Si2 0.02220 0.01130 0.02180 0.00220 0.00230 0.00090
Si3 0.02130 0.01200 0.02500 -0.00050 -0.00280 0.00130
O1 0.01690 0.01240 0.01710 -0.00110 -0.00190 -0.00390
O2 0.01960 0.01230 0.01390 0.00110 -0.00070 -0.00150
O3 0.03570 0.04310 0.04370 0.00110 -0.01360 -0.01490
O4 0.02940 0.01900 0.03710 0.00000 0.00880 0.00000
O5 0.07680 0.03140 0.12360 0.00000 0.08210 0.00000
O6 0.11390 0.05100 0.14970 0.00000 -0.10320 0.00000
O7 0.03500 0.01410 0.05340 -0.00260 0.00910 -0.01090
O8 0.02500 0.01320 0.02390 -0.00330 0.00430 -0.00580
OH 0.02660 0.01620 0.01920 0.00170 -0.00290 -0.00010
Wat 0.04310 0.03220 0.03590 0.00980 -0.00320 -0.01390
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.25000 0.08790 0.00000 0.01830
Mn 0.00000 0.00000 0.00000 0.01520
Be -0.00030 0.05720 -0.42980 0.00900
Si1 0.25000 0.00130 0.50000 0.01240
Si2 0.58380 0.23220 0.10470 0.01850
Si3 0.14250 -0.13510 0.24360 0.01940
O1 0.13920 -0.02790 0.31340 0.01550
O2 0.15170 0.03240 -0.29570 0.01530
O3 0.04140 0.23910 0.13470 0.04090
O4 0.25000 -0.24780 0.00000 0.02850
O5 0.25000 -0.11870 0.00000 0.07730
O6 0.25000 -0.13870 0.50000 0.10490
O7 0.08000 -0.18240 0.17730 0.03420
O8 0.00050 -0.10440 0.29050 0.02070
O-H 0.01250 0.05810 0.24300 0.02070
Wat 0.15810 0.14740 0.26020 0.03710
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006609