#------------------------------------------------------------------------------
#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/17/9011769.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_9011769
loop_
_publ_author_name
'Pekov, I. V.'
'Chukanov, N. V.'
'Ferraris, G.'
'Gula, A.'
'Pushcharovsky, D. Y.'
'Zadov, A. E.'
_publ_section_title
;Tsepinite-Ca,(Ca,K,Na,[])2(Ti,Nb)2(Si4O12)(OH,O)2*4H2O, a new mineral of the
 labuntsovite group from the Khibiny alkaline massif, Kola peninsula - novel
 disordered sites in the vuoriyarvite-type structure Locality: Lovchorrite
 mine, Hackman Valley, Yukspor Mountian, Khibiny massif, Kola Peninsula,
 Russia
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              461
_journal_page_last               480
_journal_paper_doi               10.1127/0028-3649/2003/2003-0461
_journal_volume                  2003
_journal_year                    2003
_chemical_compound_source
'Lovchorrite mine, Hackman Valley, Yukspor Mountian, Khibiny massif,'
_chemical_formula_sum
;Ba0.27 Ca1.105 Fe0.005 H42.44 K0.555 Mn0.025 Na0.7 Nb0.8 O35.064 Si8 Sr0.34
 Ti3.2 Zn0.015
;
_chemical_name_mineral           Tsepinite-Ca
_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                 117.26
_cell_angle_gamma                90
_cell_length_a                   14.484
_cell_length_b                   14.191
_cell_length_c                   7.907
_cell_volume                     1444.722
_database_code_amcsd             0014929
_exptl_crystal_density_diffrn    2.776
_cod_original_formula_sum
;Na.7 K.555 O35.064 Ba.27 Ca1.105 Sr.34 Mn.025 Fe.005 Zn.015 (Ti3.2 Nb.8) Si8
 H42.44
;
_cod_database_code               9011769
loop_
_space_group_symop_operation_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
NaA 0.41340 0.74010 0.00000 0.17500 0.04900
KA 0.41340 0.74010 0.00000 0.13880 0.04900
WatA 0.41340 0.74010 0.00000 0.04370 0.04900
BaA* 0.50000 0.65700 0.00000 0.08750 0.23000
WatA* 0.50000 0.65700 0.00000 0.91250 0.23000
CaB 0.43200 0.00000 0.70000 0.13000 0.15000
SrB 0.43200 0.00000 0.70000 0.10000 0.15000
WatB 0.43200 0.00000 0.70000 0.65000 0.15000
BaB*1 0.50000 0.82900 0.00000 0.01580 0.12000
WatB*1 0.50000 0.82900 0.00000 0.31750 0.12000
BaB*2 0.46200 0.90700 0.85100 0.00790 0.02000
WatB*2 0.46200 0.90700 0.85100 0.15870 0.02000
BaB*3 0.46200 0.84900 0.84700 0.00790 0.10000
WatB*3 0.46200 0.84900 0.84700 0.15870 0.10000
SrC 0.08600 0.00000 0.33000 0.07000 0.10000
WatC 0.08600 0.00000 0.33000 0.93000 0.10000
CaC* 0.25100 0.00000 0.50100 0.21000 0.01500
CaD 0.00000 0.00000 0.50000 0.42500 0.02400
MnD 0.00000 0.00000 0.50000 0.02500 0.02400
FeD 0.00000 0.00000 0.50000 0.00500 0.02400
ZnD 0.00000 0.00000 0.50000 0.01500 0.02400
TiM1 0.00000 0.75830 0.50000 0.80000 0.02700
NbM1 0.00000 0.75830 0.50000 0.20000 0.02700
TiM2 0.75000 0.75000 0.50000 0.80000 0.03300
NbM2 0.75000 0.75000 0.50000 0.20000 0.03300
Si1 0.20040 0.11140 0.79110 1.00000 0.01740
Si2 0.68870 0.88940 0.76480 1.00000 0.01710
O1 0.90010 0.76050 0.60200 0.39000 0.02300
O-H1 0.90010 0.76050 0.60200 0.61000 0.02300
O2 0.91940 0.86260 0.32600 1.00000 0.04000
O3 0.24820 0.86050 0.34200 1.00000 0.03700
O4 0.26940 0.83340 0.70900 1.00000 0.03700
O5 0.41900 0.83310 0.30800 1.00000 0.04400
O6 0.34000 0.00000 0.25400 1.00000 0.04900
O7 0.24180 0.86890 0.01400 1.00000 0.03700
O8 0.21500 0.00000 0.76200 1.00000 0.04500