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#$Date: 2014-10-25 21:56:42 +0300 (Sat, 25 Oct 2014) $
#$Revision: 125874 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/13/9011341.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_9011341
loop_
_publ_author_name
'Gatehouse, B. M.'
'Grey, I. E.'
'Smyth, J. R.'
_publ_section_title
;
 Structure refinement of mathiasite, (K0.62Na0.14Ba0.14Sr0.10)
 [Ti12.90Cr3.10Mg1.53Fe2.15Zr0.67Ca0.29V0.36]O38
 locality: peridotite nodules, Bultfonten kimblerlite, South africa
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              421
_journal_page_last               422
_journal_volume                  39
_journal_year                    1983
_chemical_formula_sum
;Ba0.14 Ca0.3 Cr3.1 Fe2.2 K0.62 Mg1.333 Na0.14 Nb0.233 O38 Sr0.1 Ti12.9 V0.233
 Zr0.7
;
_chemical_name_mineral           Mathiasite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                69.24
_cell_angle_beta                 69.24
_cell_angle_gamma                69.24
_cell_length_a                   9.119
_cell_length_b                   9.119
_cell_length_c                   9.119
_cell_volume                     639.924
_exptl_crystal_density_diffrn    4.430
_[local]_cod_cif_authors_sg_H-M  'R -3'
_[local]_cod_chemical_formula_sum_orig
;(K.62 Na.14 Ba.14 Sr.1) (Zr.7 Ca.3) Mg1.333 Fe2.2 Ti12.9 Cr3.1 V.233 Nb.233
 O38
;
_cod_database_code               9011341
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-z,-x,-y
y,z,x
-x,-y,-z
z,x,y
-y,-z,-x
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
KM0 0.00000 0.00000 0.00000 0.62000 0.01570
NaM0 0.00000 0.00000 0.00000 0.14000 0.01570
BaM0 0.00000 0.00000 0.00000 0.14000 0.01570
SrM0 0.00000 0.00000 0.00000 0.10000 0.01570
ZrM1 0.50000 0.50000 0.50000 0.70000 0.00329
CaM1 0.50000 0.50000 0.50000 0.30000 0.00329
MgM2 0.31110 0.31110 0.31110 0.45000 0.00456
FeM2 0.31110 0.31110 0.31110 0.45000 0.00456
TiM3 0.34790 0.12270 0.02320 0.15000 0.00735
CrM3 0.34790 0.12270 0.02320 0.51670 0.00735
FeM3 0.34790 0.12270 0.02320 0.21670 0.00735
VM3 0.34790 0.12270 0.02320 0.03890 0.00735
NbM3 0.34790 0.12270 0.02320 0.03890 0.00735
MgM3 0.34790 0.12270 0.02320 0.03890 0.00735
TiM4 0.30710 0.72080 0.14570 1.00000 0.00481
TiM5 0.47540 0.08320 0.63860 1.00000 0.00481
MgM6 0.36920 0.36920 0.36920 0.10000 0.02824
O1 0.30840 0.62610 0.38200 1.00000 0.00659
O2 0.15530 0.23940 0.93920 1.00000 0.00659
O3 0.92180 0.45830 0.29790 1.00000 0.00659
O4 0.14240 0.51750 0.99020 1.00000 0.00659
O5 0.39010 0.48790 0.13430 1.00000 0.00469
O6 0.70430 0.24340 0.07430 1.00000 0.00532
O7 0.21330 0.21330 0.21330 1.00000 0.00570
_journal_paper_doi 10.1107/S0108270183004965