#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/51/9005118.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_9005118
loop_
_publ_author_name
'Walter, F.'
_publ_section_title
;
 Weinebeneite, CaBe3(PO4)2(OH)2.4H2O, a new mineral species: mineral data
 and crystal structure
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              1275
_journal_page_last               1283
_journal_volume                  4
_journal_year                    1992
_chemical_formula_sum            'Be3 Ca H12 O14 P2'
_chemical_name_mineral           Weinebeneite
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.76
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.897
_cell_length_b                   9.707
_cell_length_c                   9.633
_cell_volume                     1106.842
_database_code_amcsd             0006463
_exptl_crystal_density_diffrn    2.191
_cod_original_formula_sum        'P2 Be3 Ca O14 H12'
_cod_database_code               9005118
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
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
P1 0.27850 0.09850 0.14090 1.00000 0.00684 P 0
P2 -0.27800 0.09920 0.36060 1.00000 0.00899 P 0
Be1 -0.30060 0.88170 0.16130 1.00000 0.00823 Be 0
Be2 -0.19250 0.38210 0.34600 1.00000 0.00988 Be 0
Be3 0.00140 0.51840 0.25170 1.00000 0.00836 Be 0
Ca 0.11240 0.08530 0.37180 1.00000 0.01672 Ca 0
O1 -0.09390 0.61630 0.16500 1.00000 0.01102 O 0
O2 0.21500 0.77950 0.69710 1.00000 0.01229 O 0
O3 0.23880 0.97250 0.22130 1.00000 0.00899 O 0
O4 0.24310 0.92300 0.48470 1.00000 0.01127 O 0
O5 0.28530 0.72130 0.30290 1.00000 0.01292 O 0
O6 0.25730 0.58360 0.51770 1.00000 0.01153 O 0
O7 0.09430 0.62100 0.33230 1.00000 0.01583 O 0
O8 0.25970 0.46760 0.29050 1.00000 0.01254 O 0
O-H9 0.06380 0.42120 0.14420 1.00000 0.01368 O 1
O-H10 -0.06220 0.42630 0.36030 1.00000 0.01317 O 1
Wat1 -0.52540 0.64530 0.18810 1.00000 0.02343 O 2
Wat2 0.49180 0.38070 0.37800 1.00000 0.02786 O 2
Wat3 0.49050 0.36290 0.04370 1.00000 0.02647 O 2
Wat41 0.22500 0.74740 0.00350 0.55000 0.02774 O 2
Wat42 0.19500 0.73230 0.00610 0.45000 0.02204 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
;
2023-05-18T11:39:00+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
;
2024-08-02T12:20:51+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH9' -> 'O-H9'
'OH10' -> 'O-H10'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006463
