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#$Date: 2016-02-18 16:37:37 +0100 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/51/14/1511496.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_1511496
loop_
_publ_author_name
'Keszler, D.A.'
'Smith, R.W.'
'Huang, J.-F.'
'Thompson, P.D.'
_publ_section_title
;
 The mixed orthoborate pyroborates Sr2 Sc2 B4 O11 and Ba2 Sc2 B4 O11:
 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 O11 Sc2 Sr2'
_chemical_name_systematic        'Sr2 Sc2 ((B O3)2 B2 O5)'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.71
_cell_angle_beta                 104.68
_cell_angle_gamma                78.07
_cell_formula_units_Z            1
_cell_length_a                   6.293
_cell_length_b                   7.285
_cell_length_c                   5.084
_cell_volume                     220.398
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            boron4-x_126.cif
_cod_data_source_block           B4O11Sc2Sr2
_cod_original_cell_volume        220.3982
_cod_database_code               1511496
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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
O1 O-2 0.7933 0.1517 0.5066 1 0.0
Sc1 Sc+3 0.2833 0.64716 0.8147 1 0.0
B2 B+3 0.2188 0.3918 0.2785 1 0.0
B1 B+3 0.6569 0.1017 0.6456 1 0.0
O4 O-2 0.2567 0.444 0.5381 1 0.0
O6 O-2 0.5 0 0.5 1 0.0
O3 O-2 0.6598 0.1331 0.9081 1 0.0
O5 O-2 0.3564 0.4419 0.1101 1 0.0
O2 O-2 0.0524 0.2952 0.1764 1 0.0
Sr1 Sr+2 0.19241 0.16409 0.77598 1 0.0
