#------------------------------------------------------------------------------
#$Date: 2023-11-11 14:25:56 +0100 (Sat 11 de Nov de 2023) $
#$Revision: 287548 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/21/9012199.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_9012199
loop_
_publ_author_name
'Long, Y.'
_publ_section_title
;The synthesis and structure of a beryllophosphate crystal with an open
 framework Locality: synthetic
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              199
_journal_page_last               201
_journal_paper_doi               10.1016/0022-4596(92)90217-J
_journal_volume                  101
_journal_year                    1992
_chemical_formula_sum            'Be Ca H O5 P'
_chemical_name_mineral           Hydroxyl-herderite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.05
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.784
_cell_length_b                   7.659
_cell_length_c                   4.808
_cell_volume                     360.290
_exptl_crystal_density_diffrn    2.969
_cod_original_formula_sum        'Ca Be P O5 H'
_cod_database_code               9012199
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-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_attached_hydrogens
_atom_site_type_symbol
Ca 0.33090 0.11160 0.99740 0.00545 0 Ca
Be 0.33980 0.41400 0.53710 0.00532 0 Be
P 0.08150 0.27100 0.47080 0.00279 0 P
O1 0.03960 0.39880 0.24660 0.00747 0 O
O2 0.45850 0.28350 0.65210 0.00646 0 O
O3 0.19350 0.34450 0.66690 0.00671 0 O
O4 0.14280 0.10590 0.33050 0.00785 0 O
O-H 0.33320 0.41230 0.20390 0.00773 1 O
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
;
2023-05-10T18:53:51+03:00
;Derived atom types
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 0013755
2 AMCSD 0013756
loop_
_[local]_alternative_name_id
_[local]_alternative_name_type
_[local]_alternative_name_source
_[local]_alternative_name_source_id
_[local]_alternative_name_value
1 mineral AMCSD 0013755 "Hydroxyl-herderite"
2 mineral AMCSD 0013756 "Hydroxylherderite"
_amcsd_database_code 0013755
