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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/06/9000612.cif $
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#
# 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_9000612
loop_
_publ_author_name
'Ohashi, Y.'
'Finger, L. W.'
_publ_section_title
;The role of octahedral cations in pyroxenoid crystal chemistry. I. Bustamite,
 wollastonite, and the pectolite-schizolite-serandite series sample SCH, from
 Kangerdluarsuk, Julianehaab, Greenland
;
_journal_name_full               'American Mineralogist'
_journal_page_first              274
_journal_page_last               288
_journal_volume                  63
_journal_year                    1978
_chemical_formula_sum            'Ca1.23 Mn0.77 Na O9 Si3'
_chemical_name_mineral           Pectolite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                98.84
_cell_angle_beta                 100.58
_cell_angle_gamma                82.64
_cell_length_a                   10.059
_cell_length_b                   10.880
_cell_length_c                   6.978
_cell_volume                     737.853
_exptl_crystal_density_diffrn    3.086
_[local]_cod_chemical_formula_sum_orig '(Ca1.23 Mn.77) Na Si3 O9'
_cod_database_code               9000612
_amcsd_database_code             AMCSD#0000623
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
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
Ca1 0.00260 0.64850 0.90630 0.87000 0.00760
Mn1 0.00260 0.64850 0.90630 0.13000 0.00760
Ca2 0.00680 0.64180 0.41520 0.36000 0.00887
Mn2 0.00680 0.64180 0.41520 0.64000 0.00887
Na3 0.04800 0.89650 0.25430 1.00000 0.01925
Si1 0.22230 0.05830 0.09350 1.00000 0.00798
Si2 0.22210 0.07080 0.54030 1.00000 0.00874
Si3 0.20290 0.84620 0.75430 1.00000 0.00849
Oa1 0.11680 0.44460 0.88470 1.00000 0.01191
Oa2 0.11600 0.44150 0.40360 1.00000 0.01343
Oa3 0.13620 0.69050 0.22160 1.00000 0.01216
Ob1 0.13590 0.17340 -0.00880 1.00000 0.01127
Ob2 0.14730 0.19540 0.64720 1.00000 0.01456
Ob3 0.11120 0.73350 0.69570 1.00000 0.01292
Oc1 0.17250 0.06340 0.30390 1.00000 0.01140
Oc2 0.15940 0.94980 0.59620 1.00000 0.01178
Oc3 0.17030 0.92700 0.96640 1.00000 0.01292