#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/18/9011825.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_9011825
loop_
_publ_author_name
'Kolitsch, U.'
_publ_section_title
;
 The crystal structures of kidwellite and 'laubmannite', two complex fibrous
 iron phosphates
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              147
_journal_page_last               165
_journal_paper_doi               10.1180/0026461046810177
_journal_volume                  68
_journal_year                    2004
_chemical_compound_source        'Clara mine, Black Forest, Germany'
_chemical_formula_sum            'As0.476 Cu0.356 Fe9 H19 Na O38 P5.524'
_chemical_name_mineral           Kidwellite
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.07
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.117
_cell_length_b                   5.185
_cell_length_c                   13.978
_cell_volume                     1393.769
_database_code_amcsd             0014570
_exptl_crystal_density_diffrn    3.293
_cod_original_formula_sum        'Na Fe9 (P5.524 As.476) Cu.356 O38 H19'
_cod_database_code               9011825
loop_
_space_group_symop_operation_xyz
x,y,z
x,-y,1/2+z
-x,y,1/2-z
-x,-y,-z
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na 0.00000 0.18070 0.75000 1.00000 0.04960 Na 0
Fe1 -0.31930 -0.25420 0.19789 1.00000 0.00800 Fe 0
Fe2 -0.17514 -0.24010 0.18336 1.00000 0.00880 Fe 0
Fe3 -0.43127 -0.00410 0.96833 1.00000 0.01510 Fe 0
Fe4 -0.19236 -0.01450 0.92828 1.00000 0.01310 Fe 0
Fe5 0.00000 0.00000 0.00000 1.00000 0.01450 Fe 0
P1 -0.27367 0.24320 0.07103 0.85700 0.00880 P 0
As1 -0.27367 0.24320 0.07103 0.14300 0.00880 As 0
P2 -0.10006 -0.73850 0.29965 0.93600 0.00950 P 0
As2 -0.10006 -0.73850 0.29965 0.06400 0.00950 As 0
P3 -0.35088 -0.23920 0.81893 0.96900 0.00900 P 0
As3 -0.35088 -0.23920 0.81893 0.03100 0.00900 As 0
CuM1 0.00000 0.50000 0.00000 0.07400 0.01800 Cu 0
CuM2 -0.43160 0.50900 0.96720 0.06700 0.02000 Cu 0
CuM3 -0.19430 0.51500 0.92660 0.07400 0.01600 Cu 0
O1 -0.35060 0.24070 0.00910 1.00000 0.01500 O 0
O2 -0.22180 0.25280 0.00890 1.00000 0.01160 O 0
O3 -0.25890 -0.00840 0.13720 1.00000 0.01140 O 0
O4 -0.25750 -0.51380 0.14250 1.00000 0.01070 O 0
O5 -0.10000 -0.48050 0.24560 1.00000 0.01780 O 0
O6 0.02900 0.22770 0.12130 1.00000 0.02280 O 0
O7 -0.15910 -0.26680 0.84890 1.00000 0.01290 O 0
O8 -0.11040 0.03810 0.22270 1.00000 0.02230 O 0
O9 -0.28130 -0.18970 0.89540 1.00000 0.02260 O 0
O10 -0.35500 -0.49540 0.27080 1.00000 0.02040 O 0
O11 -0.40980 -0.22320 0.86780 1.00000 0.01420 O 0
O12 -0.36420 0.03680 0.23400 1.00000 0.01790 O 0
O-H13 -0.39160 -0.27330 0.06970 1.00000 0.01110 O 1
O-H14 -0.16240 -0.26580 0.04850 1.00000 0.01120 O 1
O-H15 -0.21890 -0.24100 0.30530 1.00000 0.01070 O 1
O-H16 -0.47290 0.17090 0.06670 1.00000 0.02180 O 1
Wat17 -0.47670 0.28420 0.86140 1.00000 0.02500 O 2
O-H18 -0.09550 0.14000 0.97620 1.00000 0.02100 O 1
O-H19 0.02780 0.28560 0.91850 0.50000 0.02360 O 1
Wat19 0.02780 0.28560 0.91850 0.50000 0.02360 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:41:43+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:43+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH13' -> 'O-H13'
'OH14' -> 'O-H14'
'OH15' -> 'O-H15'
'OH16' -> 'O-H16'
'OH18' -> 'O-H18'
'OH19' -> 'O-H19'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014570
