#------------------------------------------------------------------------------
#$Date: 2023-05-18 14:51:33 +0200 (Thu 18 de May de 2023) $
#$Revision: 283866 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/83/9008383.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_9008383
loop_
_publ_author_name
'Giester, G.'
'Zemann, J.'
_publ_section_title
;The crystal structure of the natrochalcite-type compounds
 (Me+)Cu2(OH)(zO4)2*H2O [Me+ = Na,K,Rb; z = S,Se], with special reference to
 the hydrogen bonds Locality: synthetic
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              431
_journal_page_last               442
_journal_volume                  179
_journal_year                    1987
_chemical_compound_source        Synthetic
_chemical_formula_structural     NaCu2(OH)(SeO4)2(H2O)
_chemical_formula_sum            'Cu2 H5 Na O10 Se2'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.45
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.063
_cell_length_b                   6.303
_cell_length_c                   7.678
_cell_volume                     385.631
_database_code_amcsd             0010972
_exptl_crystal_density_diffrn    4.074
_cod_original_formula_sum        'Na Cu2 Se2 O10 H5'
_cod_database_code               9008383
_amcsd_formula_title             NaCu2(OH)(SeO4)2(H2O)
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na 0.01970 0.02620 0.02510 0.00000 0.00970 0.00000
Cu 0.00840 0.01050 0.01240 0.00030 0.00360 -0.00050
Se 0.00750 0.01060 0.00970 0.00000 0.00350 0.00000
O1 0.01930 0.01550 0.02220 0.00000 0.01540 0.00000
O2 0.01790 0.02510 0.01060 0.00000 0.00060 0.00000
O3 0.01050 0.01290 0.01590 0.00200 0.00340 -0.00030
Wat4 0.00970 0.01280 0.01210 0.00000 0.00550 0.00000
Oh4 0.00970 0.01280 0.01210 0.00000 0.00550 0.00000
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
Na 0.00000 0.50000 0.50000 1.00000 Na 0
Cu 0.25000 0.25000 0.00000 1.00000 Cu 0
Se 0.08666 0.00000 0.30139 1.00000 Se 0
O1 0.18760 0.00000 0.17130 1.00000 O 0
O2 0.22540 0.00000 0.53130 1.00000 O 0
O3 -0.03290 0.21430 0.24780 1.00000 O 0
Wat4 0.15590 0.50000 0.07140 0.50000 O 2
O-h4 0.15590 0.50000 0.07140 0.50000 O 0
H 0.21100 0.50000 0.19400 0.50000 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
;
2023-05-18T11:40:03+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 0010972
