#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/84/9008407.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_9008407
loop_
_publ_author_name
'Taxer, K. J.'
_publ_section_title
;
 Order-disorder and polymorphism of the compound
 with the composition of scholzite, CaZn2[PO4]2*2H2O
 Note: hypothetical idealized structure
 Note: x(O2) corrected
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              239
_journal_page_last               253
_journal_paper_doi               10.1524/zkri.1992.198.3-4.239
_journal_volume                  198
_journal_year                    1992
_chemical_formula_sum            'Ca H4 O10 P2 Zn2'
_chemical_name_mineral           Parascholzite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.25
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.863
_cell_length_b                   7.412
_cell_length_c                   6.667
_cell_volume                     847.450
_database_code_amcsd             0011012
_exptl_crystal_density_diffrn    3.110
_cod_original_formula_sum        'Ca Zn2 P2 O10 H4'
_cod_struct_determination_method theoretical
_cod_database_code               9008407
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-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_type_symbol
_atom_site_attached_hydrogens
Ca 0.00000 0.37500 0.75000 Ca 0
Zn 0.27270 0.50000 0.01700 Zn 0
P 0.35000 0.18750 0.82500 P 0
O1 0.43750 0.05000 0.89100 O 0
O2 0.27270 0.05000 0.76300 O 0
O3 0.15000 0.20000 0.38900 O 0
Wat4 0.05000 0.15000 0.60000 O 2
O5 0.35000 0.30000 0.01250 O 0
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
;
2023-05-10T18:51:20+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 0011012
