#------------------------------------------------------------------------------
#$Date: 2016-12-24 02:04:13 +0200 (Sat, 24 Dec 2016) $
#$Revision: 189373 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/48/1544861.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1544861
loop_
_publ_author_name
'Yoshiasa, A.'
'Miyano, Y.'
'Isobe, H.'
'Sugiyama, K.'
'Arima, H.'
'Nakatsuka, A.'
'Momma, K.'
'Miyawaki, R.'
_publ_section_title
;
 Structural refinement of kottigite-parasymplesite solid solution: Unique
 cation site occupancy and chemical bonding with water molecules
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              363
_journal_page_last               369
_journal_volume                  111
_journal_year                    2016
_chemical_formula_sum            'As2 Fe1.38 H16 O16 Zn1.62'
_chemical_name_common            Zn1.62Fe1.38(AsO4)2*8H2O
_chemical_name_mineral           'kottigite-parasymplesite solid solution'
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_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                 105.306(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3417(13)
_cell_length_b                   13.4837(16)
_cell_length_c                   4.7756(5)
_cell_volume                     642.31(13)
_cod_data_source_file            kottigite-parasymplesite.cif
_cod_data_source_block           kottigite-parasymplesite
_cod_original_formula_sum        'Zn1.62 Fe1.38 As2 O16 H16'
_cod_database_code               1544861
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x, y, -z'
'x, -y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
As 0.5000 0.31627(4) 0.000000 0.37028(10) Uiso 0.013139 As
M1 0.1900 0.000000 0.000000 0.000000 Uiso 0.016227 Zn
M1 0.0600 0.000000 0.000000 0.000000 Uiso 0.016227 Fe
M2 0.2170 0.000000 0.38415(5) 0.000000 Uiso 0.014650 Zn
M2 0.2830 0.000000 0.38415(5) 0.000000 Uiso 0.014650 Fe
O1 0.5000 0.1516(4) 0.000000 0.3687(7) Uiso 0.019622 O
O2 0.5000 0.4063(4) 0.000000 0.7221(7) Uiso 0.016242 O
O3 1.0 0.3451(2) 0.1063(2) 0.2071(5) Uiso 0.017462 O
O4 1.0 0.0960(4) 0.1158(2) 0.8043(7) Uiso 0.019773 O
O5 1.0 0.4007(4) 0.2264(2) 0.7159(7) Uiso 0.026218 O
H51 1.0 0.365(4) 0.203(3) 0.525(4) Uiso 0.039000 H
H52 1.0 0.452(4) 0.284(2) 0.713(10) Uiso 0.039000 H
H41 1.0 0.178(3) 0.133(3) 0.933(9) Uiso 0.039000 H
H42 1.0 0.121(4) 0.075(3) 0.664(7) Uiso 0.039000 H
