#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/14/9011483.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_9011483
loop_
_publ_author_name
'Hesse, K. F.'
'Stumpel, G.'
_publ_section_title
;
 Crystal structure of harstigite, MnCa6Be4[SiO4]2[Si2O7]2(OH)2
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              143
_journal_page_last               148
_journal_volume                  177
_journal_year                    1986
_chemical_compound_source        'Harstigen mine, Sweden'
_chemical_formula_sum            'Be4 Ca6 H2 Mn O24 Si6'
_chemical_name_mineral           Harstigite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.793
_cell_length_b                   13.636
_cell_length_c                   13.830
_cell_volume                     1846.822
_database_code_amcsd             0010962
_exptl_crystal_density_diffrn    3.186
_cod_original_formula_sum        'Ca6 Mn Be4 Si6 O24 H2'
_cod_database_code               9011483
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.99620 0.60830 0.38590 ? Ca 0
Ca2 0.50860 0.31570 0.38760 ? Ca 0
Ca3 0.50040 0.58970 0.39260 ? Ca 0
Mn 0.99930 0.39500 0.25000 ? Mn 0
Be1 0.23810 0.40170 0.41590 ? Be 0
Be2 0.26240 0.53940 0.75000 ? Be 0
Be3 0.26570 0.72840 0.25000 ? Be 0
Si1 0.22810 0.25790 0.25000 ? Si 0
Si2 0.28310 0.51510 0.25000 ? Si 0
Si3 0.21240 0.54980 0.54900 ? Si 0
Si4 0.23250 0.74850 0.45210 ? Si 0
O1 0.15790 0.65900 0.51440 ? O 0
O2 0.39520 0.74170 0.45490 ? O 0
O3 0.17010 0.84590 0.50360 ? O 0
O4 0.16750 0.74000 0.34580 ? O 0
O5 0.13730 0.47460 0.47650 ? O 0
O6 0.15290 0.53080 0.65770 ? O 0
O7 0.37780 0.55040 0.54710 ? O 0
O8 0.16020 0.31650 0.34340 ? O 0
O9 0.34250 0.46060 0.34600 ? O 0
O10 0.11720 0.52390 0.25000 ? O 0
O11 0.15900 0.14850 0.25000 ? O 0
O12 0.39260 0.24760 0.25000 ? O 0
O13 0.35070 0.62450 0.25000 ? O 0
O-h14 0.36660 0.44990 0.75000 ? O 0
O-H15 0.11150 0.31460 0.75000 ? O 1
H 0.17600 0.88300 0.25000 0.08100 H 0
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
;
2023-05-10T18:53:13+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
;
2024-08-02T12:21:41+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh14' -> 'O-h14'
'OH15' -> 'O-H15'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010962
