#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/19/9011957.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9011957
loop_
_publ_author_name
'Mellini, M.'
_publ_section_title
;
 Refinement of the crystal structure of lavenite
 Locality: Langesund, Norway
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              99
_journal_page_last               112
_journal_volume                  28
_journal_year                    1981
_chemical_formula_sum
'Ca0.74 F Fe0.22 Mg0.01 Mn0.32 Na1.5 Nb0.14 O8 Si2 Ti0.16 Zr0.91'
_chemical_name_mineral           Lavenite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.1
_cell_angle_gamma                90
_cell_length_a                   10.83
_cell_length_b                   9.98
_cell_length_c                   7.174
_cell_volume                     737.021
_exptl_crystal_density_diffrn    3.615
_[local]_cod_chemical_formula_sum_orig
'Na1.5 Ca.74 Zr.91 Nb.14 Fe.22 Mn.32 Ti.16 Mg.01 Si2 O8 F'
_cod_database_code               9011957
_amcsd_database_code             AMCSD#0012397
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na1 0.01230 0.01550 0.01540 -0.00070 0.00310 -0.00420
Ca1 0.01230 0.01550 0.01540 -0.00070 0.00310 -0.00420
Na2 0.01520 0.01580 0.01620 -0.00270 0.00530 -0.00550
Ca2 0.01520 0.01580 0.01620 -0.00270 0.00530 -0.00550
Zr 0.00760 0.00870 0.01460 0.00070 0.00280 0.00300
Nb 0.00760 0.00870 0.01460 0.00070 0.00280 0.00300
Fe2+ 0.01020 0.01170 0.01060 -0.00310 0.00400 -0.00090
CaFe 0.01020 0.01170 0.01060 -0.00310 0.00400 -0.00090
MnFe 0.01020 0.01170 0.01060 -0.00310 0.00400 -0.00090
TiFe 0.01020 0.01170 0.01060 -0.00310 0.00400 -0.00090
ZrFe 0.01020 0.01170 0.01060 -0.00310 0.00400 -0.00090
MgFe 0.01020 0.01170 0.01060 -0.00310 0.00400 -0.00090
Si1 0.00440 0.00690 0.00760 -0.00010 0.00130 0.00050
Si2 0.00480 0.00710 0.00750 -0.00050 0.00120 -0.00060
O1 0.00650 0.03710 0.02990 -0.00100 0.00680 -0.00500
O2 0.01610 0.01120 0.01250 0.00340 0.00470 -0.00130
O3 0.01160 0.02060 0.01640 -0.00640 0.00120 -0.00760
O4 0.01830 0.00790 0.01770 -0.00110 0.00890 0.00140
O5 0.01660 0.01180 0.02010 0.00600 0.00480 0.00190
O6 0.01390 0.01080 0.00900 0.00240 -0.00090 0.00170
O7 0.03570 0.01470 0.01090 0.00000 0.01020 0.00290
O8 0.01720 0.03130 0.01240 0.01140 0.00540 0.00850
F 0.03240 0.02780 0.01640 -0.01080 0.00000 0.00480
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Na1 0.30420 0.10760 0.52620 0.90000 0.01469
Ca1 0.30420 0.10760 0.52620 0.10000 0.01469
Na2 0.42620 0.37920 0.34430 0.60000 0.01558
Ca2 0.42620 0.37920 0.34430 0.40000 0.01558
Zr 0.29610 0.10500 0.02530 0.86000 0.01039
Nb 0.29610 0.10500 0.02530 0.14000 0.01039
Fe2+ 0.43670 0.37620 0.85350 0.22000 0.01064
CaFe 0.43670 0.37620 0.85350 0.24000 0.01064
MnFe 0.43670 0.37620 0.85350 0.32000 0.01064
TiFe 0.43670 0.37620 0.85350 0.16000 0.01064
ZrFe 0.43670 0.37620 0.85350 0.05000 0.01064
MgFe 0.43670 0.37620 0.85350 0.01000 0.01064
Si1 0.62360 0.16700 0.21990 1.00000 0.00646
Si2 0.61950 0.16810 0.66700 1.00000 0.00659
O1 0.63340 0.16900 0.44990 1.00000 0.02419
O2 0.74120 0.26280 0.20720 1.00000 0.01317
O3 0.74900 0.24720 0.80010 1.00000 0.01697
O4 0.65360 0.01520 0.16860 1.00000 0.01393
O5 0.62700 0.01290 0.73630 1.00000 0.01634
O6 0.48050 0.22040 0.09420 1.00000 0.01229
O7 0.48730 0.24120 0.66130 1.00000 0.01976
O8 0.61900 0.47910 0.95730 1.00000 0.02014
F 0.38650 0.50290 0.60050 1.00000 0.02723