#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/27/2002768.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_2002768
loop_
_publ_author_name
'Mueller-Buschbaum, Hk'
'Schrandt, O'
_publ_section_title
;
K+ auf einer mit Ca2+ unterbesetzten Punktlage in Ca3 (V O4)2: Ein
Beitrag ueber K Ca10 V7 O28
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first              473
_journal_page_last               476
_journal_volume                  51
_journal_year                    1996
_chemical_formula_structural     'K Ca10 (V7 O28)'
_chemical_formula_sum            'Ca10 K O28 V7'
_chemical_name_systematic        'Potassium decacalcium heptavanadate'
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.830(1)
_cell_length_b                   10.830(1)
_cell_length_c                   37.85999(100)
_cell_volume                     3845.6
_refine_ls_R_factor_all          0.1837
_cod_original_sg_symbol_H-M      'R 3 c H'
_cod_database_code               2002768
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+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
K1 K1+ 6 a 0. 0. 0.297110(2) 1. 0 d
V1 V5+ 18 b 0.132770(4) 0.319190(4) 0.115370(1) 1. 0 d
V2 V5+ 18 b 0.489930(4) 0.470160(4) 0.179080(1) 1. 0 d
V3 V5+ 6 a 0. 0. 0.212250(2) 1. 0 d
Ca1 Ca2+ 6 a 0.3333 0.6667 0.146320(3) 1. 0 d
Ca2 Ca2+ 18 b 0.197570(5) 0.393990(5) 0.216390(1) 1. 0 d
Ca3 Ca2+ 18 b 0.265500(6) 0.148550(5) 0.156270(2) 1. 0 d
Ca4 Ca2+ 18 b 0.056770(5) 0.549120(5) 0.080440(1) 1. 0 d
O1 O2- 18 b 0.42619(2) 0.58289(2) 0.186710(7) 1. 0 d
O2 O2- 18 b -0.45839(3) -0.36075(2) 0.261430(6) 1. 0 d
O3 O2- 18 b 0.13726(2) 0.29156(2) 0.159760(5) 1. 0 d
O4 O2- 18 b -0.01082(2) 0.14562(2) 0.224810(6) 1. 0 d
O5 O2- 18 b 0.46577(3) 0.40918(3) 0.137050(6) 1. 0 d
O6 O2- 18 b -0.26127(2) -0.30206(2) 0.105020(6) 1. 0 d
O7 O2- 18 b 0.66537(2) 0.55135(2) 0.190690(6) 1. 0 d
O8 O2- 18 b 0.23198(2) 0.49538(2) 0.104510(5) 1. 0 d
O9 O2- 18 b 0.04280(2) 0.38851(2) 0.036130(5) 1. 0 d
O10 O2- 6 a 0. 0. 0.167140(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
V5+ 5.000
Ca2+ 2.000
O2- -2.000
