#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$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
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              99
_journal_page_last               112
_journal_volume                  28
_journal_year                    1981
_chemical_compound_source        'Langesund, Norway'
_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_formula_units_Z            4
_cell_volume                     737.021
_database_code_amcsd             0015682
_exptl_crystal_density_diffrn    3.615
_cod_original_formula_sum
'Na1.5 Ca.74 Zr.91 Nb.14 Fe.22 Mn.32 Ti.16 Mg.01 Si2 O8 F'
_cod_database_code               9011957
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
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
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015682
