#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/00/9010027.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_9010027
loop_
_publ_author_name
'Peacor, D. R.'
'Rouse, R. C.'
'Ahn, J.-H.'
_publ_section_title
;Crystal structure of tiptopite, a framework beryllophosphate isotypic with
 basic cancrinite Note: U(1,2) for OH5 has been altered to match symmetry
 constraints.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              816
_journal_page_last               820
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'Be3 Ca0.36 H10 K Li1.44 Na0.84 O15.01 P3'
_chemical_name_mineral           Tiptopite
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   11.655
_cell_length_b                   11.655
_cell_length_c                   4.692
_cell_volume                     551.967
_cod_duplicate_entry             9001089
_cod_data_source_file            01109.cif
_cod_data_source_block           global
_cod_original_formula_sum        'P3 Be3 O15.01 K Li1.44 Na.84 Ca.36 H10'
_cod_database_code               9010027
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,1/2+z
-y,x-y,z
-x,-y,1/2+z
-x+y,-x,z
y,-x+y,1/2+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
P 0.08510 0.41670 0.75000 1.00000 ? P 0
Be 0.33800 0.41800 0.74600 1.00000 ? Be 0
O1 0.19020 0.38430 0.65180 1.00000 ? O 0
O2 0.13780 0.56470 0.70270 1.00000 ? O 0
O3 0.05470 0.38010 0.06880 1.00000 ? O 0
O4 0.33020 0.37410 0.08620 1.00000 ? O 0
K1 0.33333 0.66667 0.25300 1.00000 ? K 0
Li2 0.22070 0.11370 0.74860 0.48000 ? Li 0
Na2 0.22070 0.11370 0.74860 0.28000 ? Na 0
Ca2 0.22070 0.11370 0.74860 0.12000 ? Ca 0
O-H5 0.00000 0.00000 0.25300 1.00000 ? O 1
O-H6 0.06400 0.13000 0.37800 0.25000 0.02000 O 1
O-H7 0.06600 0.13000 0.09700 0.25000 0.02000 O 1
O-H8 0.16800 0.32200 0.23600 0.17000 0.02000 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:40:43+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:26+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH5' -> 'O-H5'
;
