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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/81/9008134.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_9008134
loop_
_publ_author_name
'Prewitt, C. T.'
_publ_section_title
;
 Refinement of the structure of pectolite, Ca2NaHSi3O9
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              298
_journal_page_last               316
_journal_volume                  125
_journal_year                    1967
_chemical_compound_source
'Erie railroad cut, Bergen Hill, New Jersey, USA'
_chemical_formula_sum            'Ca2 H Na O9 Si3'
_chemical_name_mineral           Pectolite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.52
_cell_angle_beta                 95.18
_cell_angle_gamma                102.47
_cell_length_a                   7.988
_cell_length_b                   7.04
_cell_length_c                   7.025
_cell_formula_units_Z            2
_cell_volume                     383.994
_database_code_amcsd             0010648
_exptl_crystal_density_diffrn    2.875
_cod_original_formula_sum        'Ca2 Na H Si3 O9'
_cod_database_code               9008134
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1 0.85480 0.59360 0.14490 ?
Ca2 0.84670 0.08390 0.14050 ?
Na 0.55240 0.25960 0.34330 ?
H 0.16200 0.62500 0.53000 0.03166
Si1 0.21850 0.40150 0.33740 ?
Si2 0.21500 0.95440 0.34400 ?
Si3 0.45050 0.73530 0.14470 ?
O1 0.65260 0.78710 0.12800 ?
O2 0.33000 0.70430 -0.05350 ?
O3 0.18640 0.49600 0.53950 ?
O4 0.17830 0.84650 0.54110 ?
O5 0.06330 0.38600 0.17330 ?
O6 0.06000 0.89610 0.17680 ?
O7 0.39920 0.53490 0.27200 ?
O8 0.39550 0.90920 0.27460 ?
O9 0.26280 0.19080 0.38510 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010648
