#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/04/9000443.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9000443
loop_
_publ_author_name
'Dal Negro A'
'Rossi G'
'Tazzoli V'
_publ_section_title
;
 The crystal structure of ancylite, (RE)x(Ca,Sr)2-x(CO3)2(OH)x*(2-x)H2O
;
_journal_name_full               'American Mineralogist'
_journal_page_first              280
_journal_page_last               284
_journal_volume                  60
_journal_year                    1975
_chemical_formula_sum            'C H0.81 Ca0.1 Ce0.42 La0.28 O4 Sr0.2'
_chemical_name_mineral           Ancylite-(Ce)
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.030
_cell_length_b                   8.520
_cell_length_c                   7.290
_cell_volume                     312.417
_cod_original_formula_sum        '(Ce.42 La.28 Sr.2 Ca.1) C O4 H.81'
_cod_database_code               9000443
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
x,1/2-y,1/2+z
-x,1/2+y,1/2-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_type_symbol
_atom_site_attached_hydrogens
Ce 0.25000 0.33990 0.64760 0.42000 Ce 0
La 0.25000 0.33990 0.64760 0.28000 La 0
Sr 0.25000 0.33990 0.64760 0.20000 Sr 0
Ca 0.25000 0.33990 0.64760 0.10000 Ca 0
C 0.75000 0.19050 0.80990 1.00000 C 0
O1 0.75000 0.31810 0.72100 1.00000 O 0
O2 0.52970 0.12180 0.85200 1.00000 O 0
O-H3 0.25000 0.41350 0.97490 1.00000 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
;
2023-05-18T11:36:19+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
;
2024-08-02T12:19:43+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH3' -> 'O-H3'
;
