#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/12/9011227.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_9011227
loop_
_publ_author_name
'Effenberger, H.'
_publ_section_title
;
 Verfeinerung der kristallstruktur von synthetischem teepleit
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              82
_journal_page_last               85
_journal_paper_doi               10.1107/S0567740882002106
_journal_volume                  38
_journal_year                    1982
_chemical_compound_source        Synthetic
_chemical_formula_sum            'B Cl H4 Na2 O4'
_chemical_name_mineral           Teepleite
_space_group_IT_number           129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.260
_cell_length_b                   7.260
_cell_length_c                   4.847
_cell_formula_units_Z            2
_cell_volume                     255.474
_database_code_amcsd             0009750
_exptl_crystal_density_diffrn    2.083
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Na2 Cl B O4 H4'
_cod_database_code               9011227
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-y,1/2-x,z
1/2+y,1/2+x,-z
1/2+y,-x,-z
1/2-y,x,z
x,1/2-y,z
-x,1/2+y,-z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
y,x,z
-y,-x,-z
-y,1/2+x,-z
y,1/2-x,z
1/2-x,y,z
1/2+x,-y,-z
-x,-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
Na 0.01602 0.01602 0.01583 -0.00240 -0.00071 -0.00071
Cl 0.01202 0.01202 0.01595 0.00000 0.00000 0.00000
B 0.01015 0.01015 0.00905 0.00000 0.00000 0.00000
O 0.01736 0.01015 0.01238 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na 0.00000 0.00000 0.50000 0.01596
Cl 0.25000 0.25000 0.73310 0.01343
B 0.75000 0.25000 0.00000 0.00975
O 0.25000 -0.08810 0.18570 0.01330
H 0.25000 0.00600 0.07200 0.00633
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009750
