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#$Date: 2025-01-13 09:57:40 +0200 (Mon, 13 Jan 2025) $
#$Revision: 297293 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/14/9011411.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_9011411
loop_
_publ_author_name
'Zachariasen, W. H.'
_publ_section_title
;
 The crystal structure of potassium acid dihydronium pentaborate
 KH₂(H₃O)₂B₅O₁₀, (potassium pentaborate tetrahydrate)
;
_journal_coden_ASTM              ZKKKAJ
_journal_issue                   1-6
_journal_name_full
;
 Zeitschrift für Kristallographie, Kristallgeometrie, Kristallphysik,
 Kristallchemie
;
_journal_page_first              266
_journal_page_last               274
_journal_paper_doi               10.1524/zkri.1938.98.1.266
_journal_volume                  98
_journal_year                    1938
_chemical_compound_source        synthetic
_chemical_formula_sum            'B5 K O12'
_chemical_name_mineral           Santite
_chemical_name_systematic        'Potassium pentaborate tetrahydrate'
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.08
_cell_length_b                   11.14
_cell_length_c                   8.97
_cell_volume                     1107.178
_database_code_amcsd             0010569
_exptl_crystal_density_diffrn    1.711
_cod_duplicate_entry             1011124
_cod_original_sg_symbol_H-M      'A b a 2'
_cod_original_formula_sum        'K B5 O12'
_cod_database_code               9011411
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,1/2-y,z
1/2+x,-y,1/2+z
1/2-x,1/2+y,z
1/2-x,+y,1/2+z
-x,-y,z
-x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K 0.00000 0.00000 0.00000
B1 0.00000 0.00000 0.38890
B2 0.19440 0.09720 0.31940
B3 0.19440 -0.06940 0.50000
O1 0.07640 0.08330 0.29170
O2 0.07640 -0.08330 0.48610
O3 0.22220 -0.13890 0.08330
O4 0.25000 0.02080 0.41670
O5 0.25000 0.18060 0.25000
O6 0.00000 0.16670 0.75000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018018
2 AMCSD 0010569
