#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/41/9004177.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_9004177
loop_
_publ_author_name
'Piret, P.'
'Deliens, M.'
'Piret-Meunier J'
_publ_section_title
;
 Occurrence and crystal structure of kipushite, a new copper-zinc
 phosphate from Kipushi, Zaire
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              35
_journal_page_last               42
_journal_volume                  23
_journal_year                    1985
_chemical_compound_source        'Kipushi, Zaire'
_chemical_formula_sum            'Cu2.92 H7 O15 P2 Zn2.08'
_chemical_name_mineral           Kipushite
_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                 96.77
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.197
_cell_length_b                   9.156
_cell_length_c                   10.667
_cell_volume                     1182.939
_database_code_amcsd             0005202
_exptl_crystal_density_diffrn    3.541
_cod_original_formula_sum        'Cu2.92 Zn2.08 P2 (O15 H7)'
_cod_database_code               9004177
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
Cu1 0.33070 0.41400 0.19450 0.64000 Cu 0
Cu2 0.27450 0.26600 0.46130 0.36000 Cu 0
Cu3 0.32800 0.58540 0.44830 0.64000 Cu 0
Zn3 0.32800 0.58540 0.44830 0.36000 Zn 0
Cu4 0.32590 0.76390 0.19370 0.64000 Cu 0
Zn4 0.32590 0.76390 0.19370 0.36000 Zn 0
Cu5 0.31180 0.93490 0.43450 0.64000 Cu 0
Zn5 0.31180 0.93490 0.43450 0.36000 Zn 0
Zn6 0.03160 0.09430 0.33550 1.00000 Zn 0
P7 0.04340 0.27710 0.10290 1.00000 P 0
P8 0.42870 0.08720 0.20100 1.00000 P 0
O-H9 0.24830 0.43200 0.34160 1.00000 O 1
O10 0.44620 0.57710 0.29570 1.00000 O 0
O-H11 0.25410 0.58890 0.10520 1.00000 O 1
O-H12 0.38210 0.39290 0.02660 1.00000 O 1
O13 0.15680 0.20900 0.09500 1.00000 O 0
O14 0.39370 0.22870 0.26300 1.00000 O 0
O15 0.37550 0.41460 0.56080 1.00000 O 0
O-H16 0.19270 0.11140 0.35720 1.00000 O 1
O-H17 0.25470 0.75330 0.34920 1.00000 O 1
O-H18 0.41200 0.72860 0.55150 1.00000 O 1
O-H19 0.17920 0.59530 0.58930 1.00000 O 1
O20 0.38690 -0.04450 0.27350 1.00000 O 0
O21 0.05900 0.42390 0.17070 1.00000 O 0
O22 -0.02210 0.29830 -0.02900 1.00000 O 0
O23 -0.02660 0.17640 0.17490 1.00000 O 0
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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:48:44+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
;
2024-08-02T12:20:31+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH9' -> 'O-H9'
'OH11' -> 'O-H11'
'OH12' -> 'O-H12'
'OH16' -> 'O-H16'
'OH17' -> 'O-H17'
'OH18' -> 'O-H18'
'OH19' -> 'O-H19'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005202
