#------------------------------------------------------------------------------
#$Date: 2025-08-18 15:29:48 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301772 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010521.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010521
loop_
_publ_author_name
'Zachariasen, W H'
_publ_section_title
;
The Crystal Structure of Potassium Metaborate K₃ (B₃ O₆)
;
_journal_coden_ASTM              JCPSA6
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              919
_journal_page_last               922
_journal_paper_doi               10.1063/1.1749962
_journal_volume                  5
_journal_year                    1937
_chemical_formula_structural     'K3 (B3 O6)'
_chemical_formula_sum            'B3 K3 O6'
_chemical_name_systematic        'Potassium borate *'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3* 2n'
_symmetry_space_group_name_H-M   'R -3 c :R'
_cell_angle_alpha                110.6
_cell_angle_beta                 110.6
_cell_angle_gamma                110.6
_cell_formula_units_Z            2
_cell_length_a                   7.76
_cell_length_b                   7.76
_cell_length_c                   7.76
_cell_volume                     343.9
_exptl_crystal_density_meas      2.35(0)
_cod_original_sg_symbol_H-M      'R -3 c R'
_cod_database_code               1010521
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
-x,-y,-z
-y,-z,-x
-z,-x,-y
1/2+y,1/2+x,1/2+z
1/2+z,1/2+y,1/2+x
1/2+x,1/2+z,1/2+y
1/2-y,1/2-x,1/2-z
1/2-z,1/2-y,1/2-x
1/2-x,1/2-z,1/2-y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 6 e 0.689(3) -0.189(3) 0.25 1. 0 d
B1 B3+ 6 e 0.361(6) 0.139(6) 0.25 1. 0 d
O1 O2- 6 e 0.465(6) 0.035(6) 0.25 1. 0 d
O2 O2- 6 e 0.146(6) 0.354(6) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
B3+ 3.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139036569
