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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/96/9009620.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_9009620
loop_
_publ_author_name
'Hawthorne, F. C.'
_publ_section_title
;
 The crystal structure of stringhamite
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              15
_journal_page_last               24
_journal_volume                  34
_journal_year                    1985
_chemical_compound_source        'Christmas mine, Pinal County, Arizona, USA'
_chemical_formula_sum            'Ca Cu H2 O5 Si'
_chemical_name_mineral           Stringhamite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.96
_cell_angle_gamma                90
_cell_length_a                   5.030
_cell_length_b                   16.1350
_cell_length_c                   5.343
_cell_volume                     422.587
_database_code_amcsd             0015701
_exptl_crystal_density_diffrn    3.359
_cod_original_formula_sum        'Ca Cu Si O5 H2'
_cod_database_code               9009620
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-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
Ca 0.00930 0.01020 0.00740 0.00040 0.00270 0.00010
Cu1 0.01080 0.01020 0.00620 0.00160 0.00190 -0.00020
Cu2 0.00700 0.00980 0.01070 0.00020 0.00130 -0.00100
Si 0.00650 0.00890 0.00740 -0.00010 0.00220 -0.00010
O1 0.01090 0.01240 0.00960 0.00010 0.00330 -0.00110
O2 0.01600 0.01170 0.01090 0.00650 0.00370 -0.00020
O3 0.00660 0.01180 0.01170 -0.00050 0.00290 -0.00280
O4 0.00820 0.01110 0.00830 0.00070 0.00310 0.00050
O5 0.01600 0.01380 0.01360 -0.00090 0.00660 0.00440
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.64960 0.17671 0.34640 0.00890
Cu1 0.00000 0.00000 0.50000 0.00910
Cu2 0.50000 0.00000 0.00000 0.00930
Si 0.98020 0.11123 -0.02900 0.00750
O1 0.89950 0.20580 0.02680 0.01100
O2 0.84610 0.08530 0.67400 0.01300
O3 0.31290 0.10230 0.03830 0.01000
O4 0.84190 0.05410 0.16910 0.00900
O5 0.35250 0.20940 0.62570 0.01400
H5A 0.31900 0.31600 0.22200 0.01000
H5B 0.18400 0.25800 0.08100 0.01000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015701