#------------------------------------------------------------------------------
#$Date: 2021-06-07 10:46:23 +0300 (Mon, 07 Jun 2021) $
#$Revision: 266210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/31/1563179.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_1563179
loop_
_publ_author_name
'Yu, Jinqiu'
'Liu, Lijuan'
'Jin, Shifeng'
'Zhou, Haitao'
'He, Xiaoling'
'Zhang, Changlong'
'Zhou, Weining'
'Wang, Xiaoyang'
'Chen, Xiaolong'
'Chen, Chuangtian'
_publ_section_title
;
 Superstructure and stacking faults in hydrothermal-grown KBe2BO3F2
 crystals
;
_journal_issue                   10
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2790
_journal_page_last               2793
_journal_paper_doi               10.1016/j.jssc.2011.08.025
_journal_volume                  184
_journal_year                    2011
_chemical_formula_sum            'B Be2 F2 K O3'
_chemical_formula_weight         153.93
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            6
_cell_length_a                   4.422(1)
_cell_length_b                   4.422(1)
_cell_length_c                   37.524(3)
_cell_measurement_temperature    298
_cell_volume                     635.4(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'X'Pert PRO MRD'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_colour            colourless
_pd_meas_2theta_range_inc        0.033000
_pd_meas_2theta_range_max        109.97400
_pd_meas_2theta_range_min        10.01700
_pd_meas_number_of_points        3030
_pd_proc_2theta_range_inc        0.033000
_pd_proc_2theta_range_max        109.8545
_pd_proc_2theta_range_min        9.8975
_pd_proc_ls_prof_R_factor        3.6476
_pd_proc_ls_prof_wR_expected     3.4652
_pd_proc_ls_prof_wR_factor       4.7920
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     15
_refine_ls_number_reflns         105
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            10.3049
_refine_ls_shift/su_max          .01
_cod_data_source_file            JSSC-2011-184-2790.cif
_cod_data_source_block           1
_cod_original_cell_volume        635.4(3)
_cod_original_sg_symbol_H-M      'R -3 C'
_cod_database_code               1563179
_pd_proc_ls_prof_cr_factor       27.6628
_pd_proc_ls_prof_cwr_factor      18.9658
_pd_proc_ls_prof_cwr_expected    13.7144
_pd_proc_ls_prof_chi2            1.9124
_pd_proc_ls_prof_echi2           1.9149
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z+1/2
x-y,-y,-z+1/2
-x,-x+y,-z+1/2
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z+1/2
-x+y,y,z+1/2
x,x-y,z+1/2
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+5/6
x-y+2/3,-y+1/3,-z+5/6
-x+2/3,-x+y+1/3,-z+5/6
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z+5/6
-x+y+2/3,y+1/3,z+5/6
x+2/3,x-y+1/3,z+5/6
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+1/6
x-y+1/3,-y+2/3,-z+1/6
-x+1/3,-x+y+2/3,-z+1/6
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+1/6
-x+y+1/3,y+2/3,z+1/6
x+1/3,x-y+2/3,z+1/6
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
K1 0.00000 0.00000 0.00000 0.0246(8) 1.000 Uiso K
Be1 0.00000 0.00000 0.0988(1) 0.054(4) 1.000 Uiso Be
B1 -0.33333 -0.66667 0.08333 0.029(4) 1.000 Uiso B
O1 -0.33333 -0.9762(3) 0.08333 0.0628(16) 1.000 Uiso O
F1 0.00000 0.00000 0.36086(7) 0.0537(17) 1.000 Uiso F
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
k 8.21860 12.79490 7.43980 0.77480 1.05190 213.18700 0.86590 41.68410 1.42280
0.36500 1.06600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
be 1.59190 43.64270 1.12780 1.86230 0.53910 103.48300 0.70290 0.54200 0.03850
0.00300 0.00100
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
b 2.05450 23.21850 1.33260 1.02100 1.09790 60.34980 0.70680 0.14030 -0.19320
0.00800 0.00400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
f 3.53920 10.28250 2.64120 4.29440 1.51700 0.26150 1.02430 26.14760 0.27760
0.06900 0.05300
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 B1 O1 . . . 120.01(7) n
