#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$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_formula_units_Z            4
_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca 0.25000 0.08790 0.00000 0.01830 Ca 0
Mn 0.00000 0.00000 0.00000 0.01520 Mn 0
Be -0.00030 0.05720 -0.42980 0.00900 Be 0
Si1 0.25000 0.00130 0.50000 0.01240 Si 0
Si2 0.58380 0.23220 0.10470 0.01850 Si 0
Si3 0.14250 -0.13510 0.24360 0.01940 Si 0
O1 0.13920 -0.02790 0.31340 0.01550 O 0
O2 0.15170 0.03240 -0.29570 0.01530 O 0
O3 0.04140 0.23910 0.13470 0.04090 O 0
O4 0.25000 -0.24780 0.00000 0.02850 O 0
O5 0.25000 -0.11870 0.00000 0.07730 O 0
O6 0.25000 -0.13870 0.50000 0.10490 O 0
O7 0.08000 -0.18240 0.17730 0.03420 O 0
O8 0.00050 -0.10440 0.29050 0.02070 O 0
O-H 0.01250 0.05810 0.24300 0.02070 O 1
Wat 0.15810 0.14740 0.26020 0.03710 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:49:55+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:55+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH' -> 'O-H'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006609
