#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/41/9004158.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_9004158
loop_
_publ_author_name
'Ghose, S.'
'Wan, C.'
'Chao, G. Y.'
_publ_section_title
;
 Petarasite, Na5Zr2Si6O18(Cl,OH).2H2O, a zeolite-type zirconosilicate
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              503
_journal_page_last               509
_journal_volume                  18
_journal_year                    1980
_chemical_formula_sum            'Ca0.2 Cl0.75 H4.37 Na4.8 O20.37 Si6 Zr2'
_chemical_name_mineral           Petarasite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.214
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7956
_cell_length_b                   14.4928
_cell_length_c                   6.6229
_cell_volume                     952.316
_database_code_amcsd             0005181
_exptl_crystal_density_diffrn    2.881
_cod_original_formula_sum        'Na4.8 Ca.2 Zr2 Si6 O20.37 Cl.75 H4.37'
_cod_database_code               9004158
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na1 0.53703 0.11999 0.94377 1.00000 ? Na 0
Na2 0.96816 0.11801 0.04734 1.00000 ? Na 0
Na3 0.75350 0.25000 0.53730 0.80000 ? Na 0
Ca3 0.75350 0.25000 0.53730 0.20000 ? Ca 0
Zr 0.75341 0.01483 0.50974 1.00000 ? Zr 0
Si1 0.04177 0.14185 0.59651 1.00000 ? Si 0
Si2 0.25281 0.05076 0.99330 1.00000 ? Si 0
Si3 0.46055 0.14000 0.39881 1.00000 ? Si 0
O1 0.05903 0.25000 0.54621 1.00000 ? O 0
O2 0.89046 0.12341 0.57443 1.00000 ? O 0
O3 0.09220 0.07970 0.44176 1.00000 ? O 0
O4 0.13872 0.12679 0.85457 1.00000 ? O 0
O5 0.80161 0.00514 0.84919 1.00000 ? O 0
O6 0.70604 0.01230 0.17083 1.00000 ? O 0
O7 0.38504 0.11045 0.14028 1.00000 ? O 0
O8 0.61709 0.12247 0.46523 1.00000 ? O 0
O9 0.43210 0.25000 0.41461 1.00000 ? O 0
O10 0.39821 0.08351 0.54458 1.00000 ? O 0
Wat1 0.10237 0.25000 0.16018 1.00000 ? O 2
Wat2 0.39241 0.25000 0.82389 1.00000 ? O 2
Cl 0.75124 0.25000 0.00521 0.75000 ? Cl 0
O-H1 0.86880 0.25000 -0.02220 0.25000 0.02964 O 1
O-H2 0.70151 0.25000 0.11946 0.12000 0.02508 O 1
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:48:43+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005181
