#------------------------------------------------------------------------------
#$Date: 2024-05-06 09:39:41 +0200 (Mon 06 de May de 2024) $
#$Revision: 291735 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/93/9009351.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_9009351
loop_
_publ_author_name
'Keller, P.'
'Hess, H.'
_publ_section_title
;
 Die kristallstrukturen von o'danielit, Na(Zn,Mg)3H2(AsO4)3,
 und johillerit, Na(Mg,Zn)3Cu(AsO4)3
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              395
_journal_page_last               404
_journal_volume                  1988
_journal_year                    1988
_chemical_compound_source        'Tsumeb, Namibia'
_chemical_formula_sum            'As3 H2 Mg0.4 Na O12 Zn2.6'
_chemical_name_mineral           ODanielite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.87
_cell_angle_gamma                90
_cell_length_a                   12.113
_cell_length_b                   12.445
_cell_length_c                   6.793
_cell_formula_units_Z            4
_cell_volume                     943.520
_database_code_amcsd             0014829
_exptl_crystal_density_diffrn    4.375
_cod_original_formula_sum        'Na Zn2.6 Mg.4 As3 O12 H2'
_cod_database_code               9009351
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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
Na 0.00000 0.00960 0.25000 1.00000 0.03027
Zn1 0.50000 0.21930 0.25000 0.60000 0.01381
Mg1 0.50000 0.21930 0.25000 0.40000 0.01381
Zn2 0.29260 0.34120 0.37960 1.00000 0.01077
As1 0.00000 0.30950 0.25000 1.00000 0.00836
As2 0.22070 0.11490 0.11440 1.00000 0.00735
O1 0.35060 0.49670 0.40330 1.00000 0.01178
O2 0.36960 0.09240 0.16570 1.00000 0.01596
O3 0.11410 0.39410 0.26810 1.00000 0.01267
O4 0.34620 0.32320 0.12430 1.00000 0.01089
O5 0.21220 0.18780 0.31610 1.00000 0.00975
O6 0.03430 0.23460 0.47220 1.00000 0.01089
H 0.12220 0.50670 0.80120 1.00000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014829
