#------------------------------------------------------------------------------
#$Date: 2019-12-06 10:55:55 +0200 (Fri, 06 Dec 2019) $
#$Revision: 244922 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/45/8104544.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_8104544
loop_
_publ_author_name
'Libowitzky, E.'
'Schultz, A.J.'
'Young, D.M.'
_publ_section_title
;
 The low-temperature structure and phase transition of hemimorphite,
 Zn4Si2O7(OH)2.H2O
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              659
_journal_page_last               668
_journal_volume                  213
_journal_year                    1998
_chemical_formula_sum            'H4 O10 Si2 Zn4'
_chemical_name_common            'hemimorphite low T form 20 K'
_chemical_name_mineral           Zn4Si2O7(OH)2H2O
_space_group_IT_number           39
_space_group_name_Hall           'A 2 -2b'
_space_group_name_H-M_alt        'A e m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.354(1)
_cell_length_b                   21.519(4)
_cell_length_c                   10.240(1)
_cell_volume                     1840.8(4)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      20
_cod_data_source_file            hemimorphite-LTphase.cif
_cod_data_source_block           hemimorphite-LTphase
_cod_original_formula_sum        'Zn4 Si2 O10 H4'
_cod_database_code               8104544
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 x,-y+1/2,z
4 -x,y+1/2,z
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x,-y,z+1/2
8 -x,y,z+1/2
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
Zn1 1.0 0.20500(7) 0.07960(10) 0.000000 Uiso 0.0033 Zn
Zn1a 1.0 0.79500(7) 0.08150(10) 0.000000 Uiso 0.0033 Zn
Si 1.0 0.000000 0.07287(5) 0.2536(2) Uiso 0.0029 Si
O1 1.0 0.1531(2) 0.10627(8) 0.3164(3) Uiso 0.0023 O
O1a 1.0 0.8306(2) 0.09862(8) 0.3186(3) Uiso 0.0023 O
O2 1.0 0.000000 0.08177(5) 0.09710(10) Uiso 0.0047 O
O3u 0.5000 0.3088(6) 0.000000 0.0302(4) Uiso 0.0052 O
O3d 0.5000 0.6928(6) 0.000000 0.0032(4) Uiso 0.0063 O
O4 0.5000 0.0079(9) 0.000000 0.2979(2) Uiso 0.0043 O
O5 0.5000 0.4920(10) 0.000000 0.2618(3) Uiso 0.0171 O
H3u 0.5000 0.3650(10) 0.000000 0.1105(8) Uiso 0.00230 H
H3d 0.5000 0.6030(10) 0.000000 0.0640(10) Uiso 0.0319 H
H5u 0.5000 0.4240(10) 0.000000 0.3340(10) Uiso 0.0309 H
H5d 0.5000 0.597(2) 0.000000 0.291(2) Uiso 0.0702 H
Zn1q 1.0 0.70500(7) 0.32960(10) 0.250000 Uiso 0.0033 Zn
Zn1aq 1.0 0.29500(7) 0.33150(10) 0.250000 Uiso 0.0033 Zn
Siq 1.0 0.500000 0.32287(5) 0.5036(2) Uiso 0.0029 Si
O1q 1.0 0.6531(2) 0.35627(8) 0.5664(3) Uiso 0.0023 O
O1aq 1.0 0.3306(2) 0.34862(8) 0.5686(3) Uiso 0.0023 O
O2q 1.0 0.500000 0.33177(5) 0.34710(10) Uiso 0.0047 O
O3uq 1.0 0.8088(6) 0.250000 0.2802(4) Uiso 0.0052 O
O3dq 1.0 0.1928(6) 0.250000 0.2532(4) Uiso 0.0063 O
O4q 1.0 0.5079(9) 0.250000 0.5479(2) Uiso 0.0043 O
O5q 1.0 0.9920(10) 0.250000 0.5118(3) Uiso 0.0171 O
H3uq 1.0 0.8650(10) 0.250000 0.3605(8) Uiso 0.0230 H
H3dq 1.0 0.1030(10) 0.250000 0.3140(10) Uiso 0.0319 H
H5uq 1.0 0.9240(10) 0.250000 0.5840(10) Uiso 0.0309 H
H5dq 1.0 0.097(2) 0.250000 0.541(2) Uiso 0.0702 H
