#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/04/9000475.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_9000475
loop_
_publ_author_name
'Fanfani, L.'
'Nunzi, A.'
'Zanazzi, P. F.'
'Zanzari, A. R.'
_publ_section_title
;
 Additional data on the crystal structure of montgomeryite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              12
_journal_page_last               14
_journal_volume                  61
_journal_year                    1976
_chemical_formula_sum            'Al2 Ca2 H18 Mg0.5 O20 P3'
_chemical_name_mineral           Montgomeryite
_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                 91.60
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.004
_cell_length_b                   24.083
_cell_length_c                   6.235
_cell_volume                     1501.590
_database_code_amcsd             0000486
_exptl_crystal_density_diffrn    2.554
_cod_original_formula_sum        'Ca2 Al2 P3 Mg.5 O20 H18'
_cod_database_code               9000475
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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.00000 0.06132 0.25000 1.00000 0.01229 Ca 0
Ca2 0.00000 0.33082 0.25000 1.00000 0.01229 Ca 0
Al1 0.25000 0.25000 0.00000 1.00000 0.00608 Al 0
Al2 0.00000 0.17177 -0.25000 1.00000 0.00583 Al 0
P1 0.50000 0.29949 -0.25000 1.00000 0.00583 P 0
P2 0.25851 0.11538 -0.04081 1.00000 0.00747 P 0
Mg 0.00000 0.52867 -0.25000 0.50000 0.01469 Mg 0
O1 0.61740 0.26034 0.70925 1.00000 0.01115 O 0
O2 0.47001 0.33638 0.55580 1.00000 0.01596 O 0
O3 0.30933 0.17528 0.01354 1.00000 0.01064 O 0
O4 0.37484 0.08760 -0.15171 1.00000 0.01241 O 0
O5 0.13698 0.11774 -0.20051 1.00000 0.01229 O 0
O6 0.21850 0.08628 0.16276 1.00000 0.01963 O 0
O-H 0.37062 0.27169 0.21882 1.00000 0.00760 O 1
Wat1 0.16222 0.32941 0.53004 1.00000 0.02520 O 2
Wat2 0.11263 0.02580 0.58142 1.00000 0.01596 O 2
Wat3a 0.11621 0.46807 0.61315 0.50000 0.03420 O 2
Wat3b 0.12130 0.51881 0.02617 0.50000 0.03217 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:36:20+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 0000486
