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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/40/9014053.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_9014053
loop_
_publ_author_name
'Kampf, A. R.'
'Mills, S. J.'
'Merlino, S.'
'Pasero, M.'
'McDonald, A. M.'
'Wray, W. B.'
'Hindman, J. R.'
_publ_section_title
;
 Whelanite, Cu2Ca6[Si6O17(OH)](CO3)(OH)3(H2O)2, an (old) new mineral from
 the Bawana mine, Milford, Utah
 Note: not all atoms could be located
;
_journal_name_full               'American Mineralogist'
_journal_page_first              2007
_journal_page_last               2015
_journal_paper_doi               10.2138/am.2012.4181
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'the Bawana mine, Milford, Utah'
_chemical_formula_sum            'Ca3 Cu0.92 O13 Si3'
_chemical_name_mineral           Whelanite
_space_group_IT_number           34
_symmetry_space_group_name_Hall  'P -2n -2n'
_symmetry_space_group_name_H-M   'P n 2 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.6551
_cell_length_b                   3.683
_cell_length_c                   27.1372
_cell_volume                     565.206
_database_code_amcsd             0019727
_exptl_crystal_density_diffrn    2.767
_cod_original_formula_sum        'Cu.92 Ca3 Si3 O13'
_cod_database_code               9014053
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
-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
Cu 0.00840 0.02380 0.01600 0.00000 0.00120 0.00000
Ca1 0.01450 0.01610 0.01920 0.00000 -0.00090 0.00000
Ca2 0.01110 0.00850 0.01650 -0.00300 -0.00050 -0.00700
O1 0.01200 0.01400 0.01100 0.00500 0.00200 0.00600
O2 0.01100 0.01500 0.02400 -0.00200 0.00200 0.00500
O3 0.01500 0.02100 0.01800 0.00100 0.00200 0.00400
O4 0.07600 0.05400 0.02400 0.00200 -0.00700 -0.01700
O5 0.02000 0.05800 0.03900 0.00400 -0.00200 0.01700
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
Cu 0.00000 0.00000 0.00000 0.92000 0.01610
Ca1 0.50000 0.50400 0.00000 1.00000 0.01660
Ca2 0.64980 0.99900 0.78612 1.00000 0.01210
Si1A 0.65000 0.09700 0.67300 0.50000 0.01000
Si1B 0.65200 0.93200 0.67330 0.50000 0.01000
Si2 0.80150 0.51400 0.59994 0.50000 0.01280
O1 0.37670 0.50100 0.79316 1.00000 0.01240
O2 0.91470 0.49800 0.79607 1.00000 0.01650
O3 0.69830 0.00900 0.03921 1.00000 0.01780
O4 0.39140 0.00700 0.12240 1.00000 0.05100
O5 0.16270 0.66800 0.04400 1.00000 0.03900
O6A 0.66400 0.84300 0.62340 0.50000 0.01500
O6B 0.66800 0.13200 0.61840 0.50000 0.01500
O7 0.64480 0.51100 0.65150 0.50000 0.01300