#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/33/9013306.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_9013306
loop_
_publ_author_name
'Pekov, I. V.'
'Zubkova, N. V.'
'Chukanov, N. V.'
'Agakhanov, A. A.'
'Belakovskiy, D. I.'
'Horvath, L.'
'Filinchuk, Y. E.'
'Gobechiya, E. R.'
'Pushcharovsky, D. Y.'
'Rabadanov, M. K.'
_publ_section_title
;Niveolanite, the first natural beryllium carbonate, a new mineral species
 from Mont Saint-Hilaire, Quebec, Canada Locality: Poudrette quarry, Mont
 Saint-Hilaire, Quebec, Canada
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1343
_journal_page_last               1354
_journal_paper_doi               10.3749/canmin.46.5.1343
_journal_volume                  46
_journal_year                    2008
_chemical_compound_source
'Poudrette quarry, Mont Saint-Hilaire, Quebec, Canada'
_chemical_formula_sum            'C H2.92 Be Ca0.09 Na0.9 O5'
_chemical_name_mineral           Niveolanite
_space_group_IT_number           124
_symmetry_space_group_name_Hall  '-P 4 2c'
_symmetry_space_group_name_H-M   'P 4/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.1304
_cell_length_b                   13.1304
_cell_length_c                   5.4189
_cell_volume                     934.258
_database_code_amcsd             0006196
_exptl_crystal_density_diffrn    1.824
_cod_original_formula_sum        'Na.9 Ca.09 Be C O5 H2.92'
_cod_database_code               9013306
loop_
_space_group_symop_operation_xyz
x,y,z
-y,-x,1/2+z
y,x,1/2-z
y,-x,-z
-y,x,z
x,-y,1/2+z
-x,y,1/2-z
x,y,-z
-x,-y,z
y,x,1/2+z
-y,-x,1/2-z
-y,x,-z
y,-x,z
-x,y,1/2+z
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
Na 0.41084 0.10533 0.50000 0.90000 0.02830 Na 0
Ca 0.41084 0.10533 0.50000 0.09000 0.02830 Ca 0
Be 0.84477 0.15523 0.25000 1.00000 0.01400 Be 0
C 0.67720 0.11760 0.50000 1.00000 0.01760 C 0
O1 0.72297 0.13374 0.70730 1.00000 0.02620 O 0
O2 0.58599 0.08510 0.50000 1.00000 0.03070 O 0
O3 0.90044 0.11618 0.50000 0.08000 0.01340 O 0
O3H 0.90044 0.11618 0.50000 0.92000 0.01340 O 0
H 0.95900 0.12400 0.50000 0.92000 0.02400 H 0
Wat 0.42490 0.29350 0.50000 1.00000 0.24300 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
;
2023-05-10T18:54:23+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 0006196
