#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/17/9001720.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_9001720
loop_
_publ_author_name
'Giester, G.'
'Rieck, B.'
_publ_section_title
;Bechererite, (Zn,Cu)6Zn2(OH)13[(S,Si)(O,OH)4]2, a novel mineral species from
 the Tonopah-Belmont mine, Arizonia Note: U(1,2) changed for Si, S, O1, OH1 to
 match symmetry constraints.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              244
_journal_page_last               248
_journal_volume                  81
_journal_year                    1996
_chemical_formula_sum            'Cu1.002 H19 O21 S Si Zn6.938'
_chemical_name_mineral           Bechererite
_space_group_IT_number           147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   8.319
_cell_length_b                   8.319
_cell_length_c                   7.377
_cell_volume                     442.133
_database_code_amcsd             0001776
_exptl_crystal_density_diffrn    3.503
_cod_original_formula_sum        'Zn6.938 Cu1.002 (Si S) H19 O21'
_cod_database_code               9001720
loop_
_space_group_symop_operation_xyz
x,y,z
y,-x+y,-z
-x+y,-x,z
-x,-y,-z
-y,x-y,z
x-y,x,-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
Zn1 0.01900 0.01400 0.02700 0.00900 -0.00200 0.00000
Cu1 0.01900 0.01400 0.02700 0.00900 -0.00200 0.00000
Zn2 0.02000 0.02000 0.01900 0.01000 0.00000 0.00000
Si 0.03500 0.03500 0.03300 0.01750 0.00000 0.00000
S 0.03500 0.03500 0.03300 0.01750 0.00000 0.00000
O1 0.03300 0.03300 0.04200 0.01650 0.00000 0.00000
O2 0.06500 0.02900 0.02900 0.03400 -0.00300 -0.00100
OH1 0.14900 0.14900 0.00800 0.07450 0.00000 0.00000
Oh2 0.02500 0.03000 0.01800 0.01200 -0.00400 -0.00700
Oh3 0.02100 0.01500 0.02200 0.00500 0.00500 0.00100
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
Zn1 0.41990 0.28530 -0.00050 0.82300 ? Zn 0
Cu1 0.41990 0.28530 -0.00050 0.16700 ? Cu 0
Zn2 0.00000 0.00000 0.24470 1.00000 ? Zn 0
Si 0.33333 0.66667 0.40390 0.50000 ? Si 0
S 0.33333 0.66667 0.40390 0.50000 ? S 0
H1 0.35000 0.39000 0.48000 1.00000 0.48000 H 0
H2 0.23000 0.32000 0.26000 1.00000 0.26000 H 0
H3 0.45000 0.10000 0.24000 1.00000 0.24000 H 0
O1 0.33333 0.66667 0.18600 1.00000 ? O 0
O2 0.32800 0.48900 0.47800 1.00000 ? O 0
O-H1 0.00000 0.00000 0.50000 1.00000 ? O 1
O-h2 0.18900 0.24400 0.16400 1.00000 ? O 0
O-h3 0.47800 0.10400 0.12400 1.00000 ? 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:47:38+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 0001776
