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#$Date: 2023-04-20 09:45:28 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282761 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/80/1008068.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_1008068
loop_
_publ_author_name
'Pontonnier, L'
'Caillet, M'
'Aleonard, S'
_publ_section_title
;
Etude des systemes Me(I)~2~ Be F~4~ - Na~2~ Be F~4~
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              799
_journal_page_last               812
_journal_paper_doi               10.1016/0025-5408(72)90130-4
_journal_volume                  7
_journal_year                    1972
_chemical_formula_structural     'Rb3 Na Be2 F8'
_chemical_formula_sum            'Be2 F8 Na Rb3'
_chemical_name_systematic
;
Rubidium sodium tetrafluoroberyllate (1.5/.5/1)
;
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.805(2)
_cell_length_b                   5.805
_cell_length_c                   7.556
_cell_volume                     220.5
_refine_ls_R_factor_all          0.09
_cod_depositor_comments
;

2023-04-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_units_Z            2
_cod_original_formula_sum        'Be F4 Na.5 Rb1.5'
_cod_database_code               1008068
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 1 a 0. 0. 0. 1. 0 d
Rb1 Rb1+ 1 b 0. 0. 0.5 1. 0 d
Rb2 Rb1+ 2 d 0.3333 0.6667 0.145(1) 1. 0 d
Be1 Be2+ 2 d 0.3333 0.6667 0.743(9) 1. 0 d
F1 F1- 2 d 0.3333 0.6667 0.542(4) 1. 0 d
F2 F1- 6 i 0.188(2) -0.188 -0.173(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Rb1+ 1.000
Be2+ 2.000
F1- -1.000