#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/14/9011457.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_9011457
loop_
_publ_author_name
'Chabot, B.'
'Sarp, H.'
_publ_section_title
;
 Structure refinement of gysinite La.16Nd1.18Pb0.66(CO3)2(OH)1.34(H2O).66
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              155
_journal_page_last               158
_journal_volume                  171
_journal_year                    1985
_chemical_compound_source        'Shinkolobwe, Shaba - Zaire'
_chemical_formula_sum            'C H2.67 La0.08 Nd0.59 O4 Pb0.33'
_chemical_name_mineral           Gysinite-(Nd)
_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                   5.0028
_cell_length_b                   8.555
_cell_length_c                   7.2392
_cell_volume                     309.830
_database_code_amcsd             0010922
_exptl_crystal_density_diffrn    5.216
_cod_original_formula_sum        '(La.08 Nd.59 Pb.33) C O4 H2.67'
_cod_database_code               9011457
loop_
_space_group_symop_operation_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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
La 0.25000 0.34000 0.64910 0.08000 0.01440 La 0
Nd 0.25000 0.34000 0.64910 0.59000 0.01440 Nd 0
Pb 0.25000 0.34000 0.64910 0.33000 0.01440 Pb 0
C 0.75000 0.17800 0.81000 1.00000 0.01500 C 0
O1 0.75000 0.31800 0.72400 1.00000 0.02600 O 0
O2 0.52700 0.12200 0.85200 1.00000 0.01700 O 0
O-H3 0.25000 0.40500 0.97000 0.67000 0.04100 O 1
Wat3 0.25000 0.40500 0.97000 0.33000 0.04100 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
;
2023-05-18T11:41:32+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 0010922
