#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/40/9014003.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_9014003
loop_
_publ_author_name
'Wang, L.'
'Zhou, K.'
'Shi, J.'
_publ_section_title
;
 Refinement of the qilianshanite structure
;
_journal_name_full               'Geological Review'
_journal_page_first              347
_journal_page_last               353
_journal_volume                  40
_journal_year                    1994
_chemical_compound_source        'Qinghai Province, China'
_chemical_formula_structural     NaH4(CO3)(BO3)*2(H2O)
_chemical_formula_sum            'C H8 B Na O8'
_chemical_name_mineral           Qilianshanite
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.46
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.119
_cell_length_b                   6.928
_cell_length_c                   6.730
_cell_volume                     739.066
_database_code_amcsd             0012663
_exptl_crystal_density_diffrn    1.635
_cod_original_formula_sum        'Na C B (O8 H8)'
_cod_database_code               9014003
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
-x,y,-z
1/2-x,1/2+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
Na1 0.01900 0.03700 0.03400 0.00000 0.00500 0.00000
Na2 0.02200 0.04000 0.03400 0.00000 0.00400 0.00000
C 0.04900 0.05000 0.03600 -0.04000 0.00300 0.00000
B 0.02100 0.03500 0.01700 0.01000 0.00500 -0.01000
OH1 0.03700 0.07600 0.02400 -0.02000 0.00600 -0.01000
OH2 0.02700 0.05200 0.02900 -0.02000 0.00300 -0.02000
OH3 0.02300 0.04600 0.04000 0.00000 0.00200 0.00000
O4 0.02400 0.08000 0.02300 0.01000 0.01100 0.01000
OH5 0.02100 0.07200 0.03200 0.00000 -0.00100 0.01000
O6 0.02100 0.08000 0.03500 0.02000 0.00000 -0.01000
Wat7 0.04000 0.06000 0.07000 -0.02100 0.03000 -0.01000
Wat8 0.03200 0.02900 0.02000 -0.01800 -0.00300 -0.00400
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
Na1 0.50000 0.00000 0.50000 0.03040 Na 0
Na2 0.50000 0.00300 0.00000 0.03166 Na 0
C 0.69010 0.00500 0.32600 0.04559 C 0
B 0.81900 0.00700 -0.10500 0.02406 B 0
O-H1 0.73710 -0.00200 -0.15700 0.04559 O 1
O-H2 0.85990 0.00100 0.08000 0.03673 O 1
O-H3 0.86450 0.00000 -0.25800 0.03673 O 1
O4 0.64450 0.02400 0.47400 0.04306 O 0
O-H5 0.77230 -0.00400 0.37200 0.04306 O 1
O6 0.64780 0.01400 0.13700 0.04559 O 0
Wat7 0.48300 0.25100 0.24100 0.05066 O 2
Wat8 0.99000 0.26600 0.24100 0.02660 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
;
2023-05-10T18:54:47+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 0012663