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#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/41/4124119.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_4124119
loop_
_publ_author_name
'Zwijnenburg, M.A.'
'Bell, R.G.'
'Cora, F.'
_publ_section_title
;
 Isomorphism of anhydrous tetrahedral halides and silicon chalcogenides:
 energy landscape of crystalline Be F2, Be Cl3, Si O2, and Si S2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11082
_journal_page_last               11087
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'Be F2'
_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                 120.02
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   6.97192
_cell_length_b                   12.02685
_cell_length_c                   6.96194
_cell_volume                     505.449
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Zwijnenburg_JACSAT_2008_1549.cif
_cod_data_source_block           Be1F2
_cod_original_cell_volume        505.4493
_cod_original_formula_sum        'Be1 F2'
_cod_database_code               4124119
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
Be2 Be+2 -0.494856 0.158541 -0.461605 1 0.0
F5 F-1 0.011053 0.212034 0.482707 1 0.0
F1 F-1 0 0.256085 0 0.5 0.0
F3 F-1 0.274976 0.120641 -0.051015 1 0.0
F2 F-1 0.5 0.12146 -0.25 1 0.0
Be1 Be+2 0.141484 0.107488 0.072694 1 0.0
F4 F-1 0.307365 0.107014 0.327423 1 0.0
