#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/51/17/1511716.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_1511716
loop_
_publ_author_name
'Smith, R.W.'
'Huang, J.-F.'
'Thompson, P.D.'
'Keszler, D.A.'
_publ_section_title
;
 The mixed orthoborate pyroborates Sr2Sc2B4O11 and Ba2Sc2BO11: 4
 pyroborate geometry
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              126
_journal_page_last               135
_journal_paper_doi               10.1016/0022-4596(91)90382-R
_journal_volume                  95
_journal_year                    1991
_chemical_formula_sum            'B4 Ba2 O11 Sc2'
_chemical_name_systematic        'Ba2 Sc2 ((B O3)2 B2 O5)'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.42
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.022
_cell_length_b                   9.354
_cell_length_c                   6.342
_cell_volume                     934.799
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            boron4-x_4.cif
_cod_data_source_block           B4Ba2O11Sc2
_cod_original_cell_volume        934.7993
_cod_database_code               1511716
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O2 O-2 0.2165 0.1209 0.737 1 0.0
O6 O-2 0.5 0.082 0.75 1 0.0
Sc2 Sc+3 0 0 0 1 0.0
B2 B+3 0.4479 0.169 0.587 1 0.0
O1 O-2 0.4127 0.4854 0.2044 1 0.0
O3 O-2 0.3673 0.1313 0.522 1 0.0
Ba1 Ba+2 0.36227 0.16484 0.07436 1 0.0
O5 O-2 0.4898 0.2757 0.501 1 0.0
B1 B+3 0.3297 0.499 0.247 1 0.0
Sc1 Sc+3 0.25 0.25 0.5 1 0.0
O4 O-2 0.202 0.1307 0.233 1 0.0
