#------------------------------------------------------------------------------
#$Date: 2018-06-09 17:28:21 +0300 (Sat, 09 Jun 2018) $
#$Revision: 208232 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101150.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_1101150
loop_
_publ_author_name
'Li Wu'
'Xia Long Chen'
'Yan Ping Xu'
'Yan Ping Sun'
_publ_contact_author_address
;
      Beijing National Laboratory for Condensed Matter Physics
      Institute of Physics
      Chinese Academy of Sciences
      P.O.Box 603, Beijing 100080
      People's Republic of China
;
_publ_contact_author_email       xlchen@aphy.iphy.ac.cn
_publ_contact_author_fax         86(10)82649531
_publ_contact_author_name        'Professor Xiaolong Chen'
_publ_contact_author_phone       86(10)82649039
_publ_section_title
;
Structure Determination and Relative Properties of Novel Noncentrosymmetric
Borates MM'₄(BO₃)₃ (M = Na, N = Ca and M = K, M' = Ca, Sr)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3042
_journal_page_last               3047
_journal_paper_doi               10.1021/ic051494+
_journal_volume                  45
_journal_year                    2006
_chemical_formula_iupac          'K Sr4 (B O3)3'
_chemical_formula_moiety         'B3 Sr4 K O9'
_chemical_formula_structural     'Sr4 K (B O3)3'
_chemical_formula_sum            'B3 K O9 Sr4'
_chemical_formula_weight         566.01
_space_group_crystal_system      orthorhombic
_space_group_IT_number           40
_space_group_name_Hall           'A 2 -2a'
_space_group_name_H-M_alt        'A m a 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.03843(8)
_cell_length_b                   11.98974(9)
_cell_length_c                   6.88446(5)
_cell_measurement_temperature    295
_cell_volume                     911.14(2)
_diffrn_ambient_temperature      295
_pd_proc_ls_prof_R_factor        0.0712
_pd_proc_ls_prof_wR_factor       0.0959
_refine_ls_R_I_factor            0.0570
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-10

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     'A a -2a'
_cod_original_formula_sum        'B3 Sr4 K O9'
_cod_database_code               1101150
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y,z
3 x+1/2,-y,z
4 -x,-y,z
5 x,y+1/2,z+1/2
6 -x+1/2,y+1/2,z+1/2
7 x+1/2,-y+1/2,z+1/2
8 -x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
Sr1 .2500 .3551(2) .0623(5) .0080(5) Uiso 1 Sr
Sr2 -.0293(1) .2148(1) .9297(4) .0082(3) Uiso 1 Sr
Sr3 .0000 .0000 .2829 .0107(5) Uiso 1 Sr
K .2500 .5844(5) .3305(9) .016(1) Uiso 1 K
O1 .2500 .3475(11) .4541(25) .004(4) Uiso 1 O
O2 .2500 .5713(16) .912(3) .041(3) Uiso 1 O
O3 .1360(10) .6727(9) .6668(14) .005(3) Uiso 1 O
O4 .0302(7) .4017(9) .1092(16) .003(2) Uiso 1 O
O5 .8584(11) .1982(8) .2406(17) .005(3) Uiso 1 O
O6 .0000 .5000 .410(3) .010(4) Uiso 1 O
B1 .2500 .643(2) .751(4) .001(6) Uiso 1 B
B2 .2500 .328(2) .650(4) .004(6) Uiso 1 B
B3 .0000 .5000 .210(5) .015(7) Uiso 1 B
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sr1 O1 . 2.699(18) yes
Sr1 O2 1_554 2.789(19) yes
Sr1 O3 5_544 2.624(11) yes
Sr1 O3 6_544 2.624(11) yes
Sr1 O4 . 2.511(8) yes
Sr1 O4 2_555 2.511(8) yes
Sr1 O5 7_454 2.597(12) yes
Sr1 O5 8_654 2.597(12) yes
Sr2 O1 7_455 2.553(4) yes
Sr2 O3 4_565 2.546(10) yes
Sr2 O3 5_545 2.500(11) yes
Sr2 O4 1_556 2.643(11) yes
Sr2 O4 8_555 2.612(11) yes
Sr2 O5 1_456 2.481(12) yes
Sr2 O5 8_655 2.518(11) yes
Sr2 O6 5_545 2.599(2) yes
Sr3 O2 5_544 3.023(8) yes
Sr3 O2 7_454 3.023(8) yes
Sr3 O3 5_544 2.679(11) yes
Sr3 O3 8_554 2.679(11) yes
Sr3 O4 5_545 2.558(11) yes
Sr3 O4 8_555 2.558(11) yes
Sr3 O5 1_455 2.859(11) yes
Sr3 O5 4_655 2.859(11) yes
Sr3 O6 5_544 2.564(20) yes
K O1 . 2.966(15) yes
K O2 1_554 2.883(23) yes
K O3 . 2.839(11) yes
K O3 2_555 2.839(11) yes
K O5 3_465 2.933(12) yes
K O5 4_665 2.933(12) yes
K O6 . 2.990(4) yes
K O6 2_555 2.990(4) yes
B1 O2 . 1.40(3) yes
B1 O3 . 1.432(17) yes
B1 O3 2_555 1.432(17) yes
B2 O1 . 1.37(3) yes
B2 O5 7_455 1.385(19) yes
B2 O5 8_655 1.385(19) yes
B3 O4 . 1.406(20) yes
B3 O4 4_565 1.406(20) yes
B3 O6 . 1.38(4) yes
