#------------------------------------------------------------------------------
#$Date: 2023-05-28 15:36:49 +0200 (Sun 28 de May de 2023) $
#$Revision: 284046 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/19/9011920.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_9011920
loop_
_publ_author_name
'Pudovkina, Z. V.'
'Pyatenko, Y. A.'
_publ_section_title
;
 About the structure of the prosopite, Ca[Al2F4(OH)4], and about
 some features of the fluoroaluminate crystal chemistry
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              665
_journal_page_last               667
_journal_volume                  190
_journal_year                    1970
_chemical_formula_sum            'Al2 Ca F4 H4 O4'
_chemical_name_mineral           Prosopite
_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                 95.00
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.76
_cell_length_b                   11.12
_cell_length_c                   7.32
_cell_volume                     548.159
_database_code_amcsd             0012448
_exptl_crystal_density_diffrn    2.885
_cod_original_formula_sum        'Ca Al2 F4 (O4 H4)'
_cod_database_code               9011920
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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca 0.00000 0.46100 0.25000 0.00785 Ca 0
AlI 0.25000 0.25000 0.00000 0.00785 Al 0
AlII 0.00000 0.14300 0.25000 0.00785 Al 0
FI 0.07700 0.38200 0.96500 0.00785 F 0
FII 0.18200 0.02100 0.28500 0.00785 F 0
O-HI 0.20100 0.26400 0.25700 0.00785 O 0
O-HII 0.02300 0.15000 0.99700 0.00785 O 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
;
2023-05-23T09:24:40+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 0012448
