#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/06/9010662.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_9010662
loop_
_publ_author_name
'Sokolova, E.'
'Camara, F.'
_publ_section_title
;
 From structure topology to chemical composition. III. Titanium
 silicates: The crystal chemistry of barytolamprophyllite
 Locality: Mt. Yuksporr, Khibina alkaline massif, Kola Peninsula, Russia
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              403
_journal_page_last               412
_journal_volume                  46
_journal_year                    2008
_chemical_formula_sum
'Al0.03 Ba0.88 Ca0.13 Fe0.35 K0.61 Mg0.05 Mn0.28 Na2.09 Nb0.01 O18 Si4 Sr0.33 Ti2.91'
_chemical_name_mineral           Barytolamprophyllite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.676
_cell_angle_gamma                90
_cell_length_a                   19.8971
_cell_length_b                   7.1165
_cell_length_c                   5.4108
_cell_volume                     760.962
_exptl_crystal_density_diffrn    3.511
_[local]_cod_chemical_formula_sum_orig
'Ba.88 K.61 Sr.33 Ca.13 Ti2.91 Al.03 Fe.35 Nb.01 Na2.09 Mn.28 Mg.05 Si4 O18'
_cod_database_code               9010662
_amcsd_database_code             AMCSD#0006143
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-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
BaAP 0.01580 0.00744 0.00770 0.00000 0.00154 0.00000
KAP 0.01580 0.00744 0.00770 0.00000 0.00154 0.00000
SrAP 0.01580 0.00744 0.00770 0.00000 0.00154 0.00000
CaAP 0.01580 0.00744 0.00770 0.00000 0.00154 0.00000
TiMH 0.01030 0.00690 0.00470 0.00000 0.00140 0.00000
AlMH 0.01030 0.00690 0.00470 0.00000 0.00140 0.00000
TiM1 0.03010 0.00600 0.03350 0.00000 -0.02250 0.00000
Fe3+M1 0.03010 0.00600 0.03350 0.00000 -0.02250 0.00000
NbM1 0.03010 0.00600 0.03350 0.00000 -0.02250 0.00000
NaM2 0.02350 0.01730 0.01800 0.00000 0.00930 0.00000
NaM3 0.02300 0.01350 0.01410 0.00000 0.00530 0.00000
Fe2+M3 0.02300 0.01350 0.01410 0.00000 0.00530 0.00000
Mn2+M3 0.02300 0.01350 0.01410 0.00000 0.00530 0.00000
CaM3 0.02300 0.01350 0.01410 0.00000 0.00530 0.00000
MgM3 0.02300 0.01350 0.01410 0.00000 0.00530 0.00000
Si 0.01180 0.00530 0.00680 -0.00010 0.00140 0.00030
O1 0.02300 0.02720 0.02680 0.00000 0.01030 0.00000
O2 0.01820 0.01010 0.00910 0.00040 0.00120 0.00230
O3 0.01780 0.00900 0.00920 -0.00050 0.00330 -0.00280
O4 0.01420 0.00600 0.01070 0.00000 0.00150 0.00000
O5 0.01160 0.01020 0.01620 0.00130 0.00060 0.00020
O6 0.01210 0.03560 0.01330 0.00000 0.00250 0.00000
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
BaAP 0.28240 0.00000 0.26285 0.44000 0.01030
KAP 0.28240 0.00000 0.26285 0.30500 0.01030
SrAP 0.28240 0.00000 0.26285 0.16500 0.01030
CaAP 0.28240 0.00000 0.26285 0.02500 0.01030
TiMH 0.14603 0.00000 0.70520 0.98500 0.00730
AlMH 0.14603 0.00000 0.70520 0.01500 0.00730
TiM1 0.00000 0.50000 0.00000 0.94000 0.02530
Fe3+M1 0.00000 0.50000 0.00000 0.05000 0.02530
NbM1 0.00000 0.50000 0.00000 0.01000 0.02530
NaM2 0.00000 0.00000 0.00000 1.00000 0.01910
NaM3 0.00000 0.26016 0.50000 0.54500 0.01660
Fe2+M3 0.00000 0.26016 0.50000 0.15000 0.01660
Mn2+M3 0.00000 0.26016 0.50000 0.14000 0.01660
CaM3 0.00000 0.26016 0.50000 0.04000 0.01660
MgM3 0.00000 0.26016 0.50000 0.02500 0.01660
Si 0.13981 0.28427 0.20240 1.00000 0.00790
O1 0.44479 0.00000 0.27380 1.00000 0.02510
O2 0.17024 0.18830 0.46390 1.00000 0.01250
O3 0.17064 0.18740 0.96860 1.00000 0.01190
O4 0.17175 0.50000 0.21700 1.00000 0.01030
O5 0.05813 0.29500 0.17050 1.00000 0.01280
O6 0.06071 0.00000 0.66720 1.00000 0.02020