#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/05/9000521.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_9000521
loop_
_publ_author_name
'Hill, R. J.'
_publ_section_title
;
 The crystal structure and infrared properties of adamite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              979
_journal_page_last               986
_journal_volume                  61
_journal_year                    1976
_chemical_formula_sum            'As H O5 Zn2'
_chemical_name_mineral           Adamite
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.306
_cell_length_b                   8.524
_cell_length_c                   6.043
_cell_formula_units_Z            4
_cell_volume                     427.846
_database_code_amcsd             0000532
_exptl_crystal_density_diffrn    4.451
_cod_original_formula_sum        'As Zn2 O5 H'
_cod_database_code               9000521
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
x,y,-z
-x,-y,z
-x,-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
As 0.00633 0.00291 0.00529 -0.00050 0.00000 0.00000
Zn1 0.01849 0.00957 0.00575 -0.00570 0.00000 0.00000
Zn2 0.00933 0.00471 0.00821 -0.00004 0.00000 0.00000
O1 0.01083 0.00773 0.00444 -0.00323 0.00000 0.00000
O2 0.01223 0.00405 0.01092 0.00036 0.00000 0.00000
O3 0.01153 0.00294 0.02331 -0.00072 0.00000 0.00000
O4 0.01433 0.01031 0.00722 -0.00359 -0.00153 0.00287
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
As 0.25048 0.24394 0.50000
Zn1 0.00000 0.00000 0.24737
Zn2 0.13482 0.36423 0.00000
O1 0.07600 0.14470 0.50000
O2 0.10790 0.12680 0.00000
O3 0.39600 0.10630 0.50000
O4 0.26850 0.36150 0.27780
H 0.20000 0.13000 0.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000532
