#------------------------------------------------------------------------------
#$Date: 2023-05-23 10:35:25 +0200 (Tue 23 de May de 2023) $
#$Revision: 283960 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/06/9010647.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_9010647
loop_
_publ_author_name
'Antao, S. M.'
'Hassan, I.'
_publ_section_title
;
 Gaudefroyite, Ca8Mn3+6[(BO3)6(CO3)2O6]: high-temperature crystal structure
 Sample: T = 25 C
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              183
_journal_page_last               193
_journal_paper_doi               10.3749/canmin.46.1.183
_journal_volume                  46
_journal_year                    2008
_chemical_compound_source
'Wessels mine, Kalahari manganese field, South Africa'
_chemical_formula_sum            'C B3 Ca4 Mn3 O15'
_chemical_name_mineral           Gaudefroyite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.60074
_cell_length_b                   10.60074
_cell_length_c                   5.88402
_cell_volume                     572.634
_database_code_amcsd             0006168
_diffrn_ambient_temperature      298.15
_exptl_crystal_density_diffrn    3.535
_cod_original_formula_sum        'Ca4 B3 Mn3 C O15'
_cod_database_code               9010647
loop_
_space_group_symop_operation_xyz
x,y,z
-x+y,-x,1/2-z
x-y,x,1/2+z
y,-x+y,-z
-y,x-y,z
x,y,1/2-z
-x,-y,1/2+z
x-y,x,-z
-x+y,-x,z
-y,x-y,1/2-z
y,-x+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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.33333 0.66667 0.25000 1.00000 0.01050 Ca 0
Ca2 0.13190 0.83160 0.25000 1.00000 0.01050 Ca 0
B 0.21700 0.77250 0.75000 1.00000 0.00240 B 0
Mn 0.00000 0.50000 0.00000 1.00000 0.00200 Mn 0
C 0.00000 0.00000 0.06300 0.50000 0.00240 C 0
O1 0.09190 0.47340 0.25000 1.00000 0.02310 O 0
O2 0.31980 0.91940 0.75000 1.00000 0.02310 O 0
O3 0.30850 0.47580 0.53950 1.00000 0.02310 O 0
OC 0.05870 0.91520 0.57050 0.50000 0.02310 O 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:21:05+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006168
