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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004518.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_9004518
loop_
_publ_author_name
'Cooper, M. A.'
'Hawthorne, F. C.'
_publ_section_title
;
 The crystal structure of wooldridgeite, Na2CaCu2(P2O7)2(H2O)10,
 a novel copper pyrophosphate mineral
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              73
_journal_page_last               81
_journal_volume                  37
_journal_year                    1999
_chemical_formula_sum            'Ca Cu2 H20 Na2 O24 P4'
_chemical_name_mineral           Wooldridgeite
_space_group_IT_number           43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.938
_cell_length_b                   32.854
_cell_length_c                   11.017
_cell_volume                     4320.989
_database_code_amcsd             0005593
_exptl_crystal_density_diffrn    2.260
_cod_original_formula_sum        'Ca Na2 Cu2 P4 O24 H20'
_cod_database_code               9004518
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
1/4+x,1/4-y,1/4+z
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4-x,1/4+y,1/4+z
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
-x,1/2-y,1/2+z
-x,-y,+z
1/2-x,1/2-y,+z
1/2-x,-y,1/2+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 0.01500 0.01700 0.01400 0.00300 0.00000 0.00000
Na 0.06400 0.06200 0.02200 -0.03400 0.01700 -0.00700
Cu 0.02000 0.02100 0.01700 0.01000 0.00700 0.00900
P1 0.02000 0.02100 0.01500 -0.00400 0.00400 0.00000
P2 0.01800 0.01800 0.01700 0.00000 0.00300 0.00300
O1 0.01700 0.02300 0.01300 0.00000 -0.00300 -0.00200
O2 0.01900 0.02600 0.01800 -0.00600 -0.00100 0.00600
O3 0.02400 0.03900 0.01900 0.01400 0.00500 0.00600
O4 0.03400 0.03500 0.02500 0.02300 0.01700 0.01600
O5 0.03600 0.02200 0.02200 0.00800 0.01700 0.01100
O6 0.02700 0.03500 0.02200 -0.00900 -0.00200 -0.00800
O7 0.02500 0.02500 0.01700 -0.01200 0.00300 -0.00100
Wat1 0.01900 0.02700 0.02500 -0.00200 0.00300 -0.00400
Wat2 0.06100 0.05400 0.03600 -0.00800 0.01100 -0.00400
Wat3 0.04200 0.04500 0.04500 0.00300 -0.00600 -0.01400
Wat4 0.05900 0.10800 0.04900 -0.04600 0.02000 -0.02900
Wat5 0.02800 0.03800 0.03800 -0.00200 -0.01000 -0.00400
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.00000 0.00000 0.00000 0.01500
Na 0.21430 0.09740 0.09590 0.04900
Cu 0.12010 0.13964 0.60000 0.01900
P1 0.04570 0.18110 0.35600 0.01800
P2 0.14130 0.07050 0.80090 0.01700
O1 0.19860 0.04700 0.68500 0.01800
O2 0.08700 0.21280 0.26800 0.02100
O3 0.13740 0.16870 0.44500 0.02700
O4 0.24010 0.10450 0.54400 0.03100
O5 0.09160 0.10960 0.75100 0.02700
O6 0.23550 0.07810 0.89300 0.02800
O7 0.05550 0.04120 0.84700 0.02200
Wat1 0.08400 0.04370 0.15800 0.02400
Wat2 0.04200 0.13880 0.04600 0.05000
Wat3 0.12900 0.21190 0.92400 0.04400
Wat4 0.23000 0.18690 0.71000 0.07200
Wat5 0.15620 0.01250 0.37600 0.03500