#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017667.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_9017667
loop_
_publ_author_name
'Camara, F.'
'Ciriotti, M. E.'
'Bittarello, E.'
'Nestola, F.'
'Massimi, F.'
'Radica, F.'
'Costa, E.'
'Benna, P.'
'Piccoli, G. C.'
_publ_section_title
;
 Arsenic-bearing new mineral species from Valletta mine, Maira Valley, Piedmont,
 Italy: I. Grandaite, Sr2Al(AsO4)2(OH), description and crystal structure
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              757
_journal_page_last               774
_journal_volume                  78
_journal_year                    2014
_chemical_compound_source        'Valletta mine, Maira Valley, Piedmont, Italy'
_chemical_formula_sum
'Al0.68 As1.77 Ba0.079 Ca0.452 Fe0.14 H Mg0.13 Mn0.12 O9 Sr1.469 V0.23'
_chemical_name_mineral           Grandaite
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.551
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5764
_cell_length_b                   5.9507
_cell_length_c                   8.8050
_cell_volume                     366.619
_database_code_amcsd             0020474
_exptl_crystal_density_diffrn    4.375
_cod_data_source_file            inputs/fixed/downloads/18/18574.cif
_cod_data_source_block           18574
_cod_original_formula_sum
'Sr1.469 Ca.452 Ba.079 Al.68 Mg.13 Fe.14 Mn.12 (As1.77 V.23) O9 H'
_cod_database_code               9017667
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
SrA1 0.25931 0.25000 0.73723 0.54800 0.01875 Sr 0
CaA2 0.25931 0.25000 0.73723 0.45200 0.01875 Ca 0
SrA2 0.67546 0.25000 0.58860 0.92100 0.01325 Sr 0
BaA2 0.67546 0.25000 0.58860 0.07900 0.01325 Ba 0
AlM 0.00000 0.00000 0.00000 0.68000 0.01060 Al 0
MgM 0.00000 0.00000 0.00000 0.13000 0.01060 Mg 0
Fe3+M 0.00000 0.00000 0.00000 0.14000 0.01060 Fe 0
Mn3+M 0.00000 0.00000 0.00000 0.12000 0.01060 Mn 0
AsT1 0.43733 0.25000 0.17111 0.88600 0.01236 As 0
VT1 0.43733 0.25000 0.17111 0.11400 0.01236 V 0
AsT2 0.03113 0.25000 0.33393 0.88400 0.01032 As 0
VT2 0.03113 0.25000 0.33393 0.11600 0.01032 V 0
O1 0.02310 0.51440 0.78530 1.00000 0.02030 O 0
O2 0.26350 0.25000 0.45010 1.00000 0.02650 O 0
O3 0.91090 0.25000 0.45500 1.00000 0.03200 O 0
O4 0.50550 0.02230 0.29050 1.00000 0.01970 O 0
O5 0.52090 0.25000 0.02070 1.00000 0.03910 O 0
O6 0.19230 0.25000 0.06380 1.00000 0.02100 O 0
O7 0.83030 0.25000 0.92070 1.00000 0.01370 O 0
H7 0.70430 0.25000 0.92300 1.00000 0.02000 H 0
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
;
2023-05-23T09:23:26+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 0020474
