#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/21/2002153.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_2002153
loop_
_publ_author_name
'Rettich, R'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Ueber ein gemischtes Di- und Trivanadat der Zusamensetzung Na Ca3 Mn
(V2 O7) (V3 O10)
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first              507
_journal_page_last               511
_journal_volume                  53
_journal_year                    1998
_chemical_formula_structural     '(Ca2 Na) Ca Mn (V2 O7) (V3 O10)'
_chemical_formula_sum            'Ca3 Mn Na O17 V5'
_chemical_name_systematic
;
Sodium tricalcium manganese divanadate trivanadate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.386(12)
_cell_angle_beta                 85.317(12)
_cell_angle_gamma                86.25(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8798(9)
_cell_length_b                   6.9016(10)
_cell_length_c                   15.480(2)
_cell_volume                     730.4
_refine_ls_R_factor_all          0.053
_cod_database_code               2002153
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-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+ 2 i 0.21169(14) 0.31463(14) 0.98745(6) 0.28 0 d
Ca1 Ca2+ 2 i 0.21169(14) 0.31463(14) 0.98745(6) 0.72 0 d
Na2 Na1+ 2 i 0.12648(15) 0.87767(14) 0.38025(7) 0.32 0 d
Ca2 Ca2+ 2 i 0.12648(15) 0.87767(14) 0.38025(7) 0.68 0 d
Na3 Na1+ 2 i 0.3564(2) 0.80764(15) 0.60951(6) 0.4 0 d
Ca3 Ca2+ 2 i 0.3564(2) 0.80764(15) 0.60951(6) 0.6 0 d
Ca4 Ca2+ 2 i 0.59644(11) 0.84923(10) 0.81123(4) 1. 0 d
Mn1 Mn2+ 2 i 0.07308(9) 0.59329(9) 0.19082(4) 1. 0 d
V1 V5+ 2 i 0.07955(9) 0.90296(9) 0.82312(4) 1. 0 d
V2 V5+ 2 i 0.28127(9) 0.81044(9) 0.00186(4) 1. 0 d
V3 V5+ 2 i 0.15001(9) 0.34304(9) 0.39735(4) 1. 0 d
V4 V5+ 2 i 0.37339(10) 0.29243(9) 0.57616(4) 1. 0 d
V5 V5+ 2 i 0.44081(9) 0.37771(9) 0.76413(4) 1. 0 d
O1 O2- 2 i 0.2733(4) 0.8152(4) 0.7615(2) 1. 0 d
O2 O2- 2 i 0.9579(4) 0.0859(4) 0.7706(2) 1. 0 d
O3 O2- 2 i 0.9199(4) 0.7251(4) 0.8490(2) 1. 0 d
O4 O2- 2 i 0.1664(4) 0.9781(4) 0.9233(2) 1. 0 d
O5 O2- 2 i 0.3377(6) 0.9464(6) 0.0792(2) 1. 0 d
O6 O2- 2 i 0.4815(5) 0.7009(5) 0.9535(2) 1. 0 d
O7 O2- 2 i 0.1231(4) 0.6384(4) 0.0423(2) 1. 0 d
O8 O2- 2 i 0.9672(5) 0.2115(5) 0.4400(3) 1. 0 d
O9 O2- 2 i 0.0767(5) 0.5434(4) 0.3396(2) 1. 0 d
O10 O2- 2 i 0.2988(5) 0.1865(4) 0.3378(2) 1. 0 d
O11 O2- 2 i 0.2931(6) 0.4158(5) 0.4820(2) 1. 0 d
O12 O2- 2 i 0.2181(4) 0.1272(4) 0.6072(2) 1. 0 d
O13 O2- 2 i 0.5849(5) 0.1731(5) 0.5467(2) 1. 0 d
O14 O2- 2 i 0.3847(4) 0.4729(4) 0.6554(2) 1. 0 d
O15 O2- 2 i 0.5376(5) 0.1576(4) 0.7432(2) 1. 0 d
O16 O2- 2 i 0.6134(4) 0.5039(4) 0.8016(2) 1. 0 d
O17 O2- 2 i 0.2404(4) 0.3716(5) 0.8356(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Ca2+ 2.000
Mn2+ 2.000
V5+ 5.000
O2- -2.000
