#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/05/9000571.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_9000571
loop_
_publ_author_name
'Moore, P. B.'
'Araki, T.'
_publ_section_title
;
 Overite, segelerite, and jahnsite: a study in combinatorial polymorphism
;
_journal_name_full               'American Mineralogist'
_journal_page_first              692
_journal_page_last               702
_journal_volume                  62
_journal_year                    1977
_chemical_formula_sum            'Al Ca H9 Mg O13 P2'
_chemical_name_mineral           Overite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.723
_cell_length_b                   18.746
_cell_length_c                   7.107
_cell_volume                     1961.513
_database_code_amcsd             0000582
_exptl_crystal_density_diffrn    2.506
_cod_original_formula_sum        'Ca Mg Al P2 O13 H9'
_cod_database_code               9000571
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca 0.00588 0.24948 0.24240 0.01646 Ca 0
Mg 0.12809 0.50033 0.75180 0.01355 Mg 0
Al 0.25686 0.25054 0.24900 0.00823 Al 0
P1 0.38899 0.34886 0.49360 0.00912 P 0
P2 0.12512 0.34936 0.50560 0.00925 P 0
O1 0.34310 0.31920 0.67070 0.01646 O 0
O2 0.35660 0.30740 0.31770 0.01064 O 0
O3 0.49200 0.33180 0.51040 0.01469 O 0
O4 0.37380 0.42850 0.47660 0.01583 O 0
O5 0.15510 0.30600 0.68080 0.01368 O 0
O6 0.17130 0.32240 0.32540 0.01520 O 0
O7 0.02220 0.33120 0.48620 0.01153 O 0
O8 0.13900 0.42890 0.53040 0.01317 O 0
O-H 0.25490 0.29120 -0.00040 0.01064 O 1
Wat1 0.26830 0.50800 0.74950 0.01786 O 2
Wat2 -0.01290 0.49520 0.75270 0.02318 O 2
Wat3 0.13350 0.42100 0.95910 0.01887 O 2
Wat4 0.11820 0.57920 0.54360 0.01849 O 2
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
;
2023-05-10T18:46:27+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 0000582
