#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/65/1536509.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_1536509
loop_
_publ_author_name
'Werner, F.'
'Kubel, F.'
_publ_section_title
;
 Barite-type Ba(BeF₄)ₓ(SO₄)₁₋ₓ (x=1 and approx.0.5)
;
_journal_issue                   6
_journal_name_full               'Journal of Chemical Crystallography'
_journal_page_first              457
_journal_page_last               462
_journal_paper_doi               10.1007/s10870-005-2220-x
_journal_volume                  35
_journal_year                    2005
_chemical_formula_sum            'Ba Be0.535 F2.14 O1.86 S0.465'
_chemical_name_systematic        'Ba (Be F4)0.535 (S O4)0.465'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8657
_cell_length_b                   5.3902
_cell_length_c                   7.1007
_cell_volume                     339.328
_citation_journal_id_ASTM        JCCYEV
_cod_data_source_file            Werner_JCCYEV_2005_1789.cif
_cod_data_source_block           Ba1Be0.535F2.14O1.86S0.465
_cod_original_cell_volume        339.3275
_cod_original_formula_sum        'Ba1 Be0.535 F2.14 O1.86 S0.465'
_cod_database_code               1536509
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,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
Be1 Be+2 0.5564 0.25 0.8079 0.535 0.0
O1 O-2 0.4028 0.25 0.8859 0.465 0.0
O2 O-2 0.6775 0.25 0.9489 0.465 0.0
F2 F-1 0.6775 0.25 0.9489 0.535 0.0
O3 O-2 0.4234 0.9815 0.3136 0.465 0.0
F3 F-1 0.4234 0.9815 0.3136 0.535 0.0
Ba1 Ba+2 0.68545 0.25 0.34196 1 0.0
S1 S+6 0.5564 0.25 0.8079 0.465 0.0
F1 F-1 0.4028 0.25 0.8859 0.535 0.0
