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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/60/2106035.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2106035
loop_
_publ_author_name
'Brunel, M.'
'Brunel-Lauegt, M.'
'Tordjman, I.'
_publ_section_title
;
 Structure cristalline de l'orthophosphate de cuivre-potassium monohydrate
 Cu K P O4 (H2 O)
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              203
_journal_page_last               205
_journal_volume                  32
_journal_year                    1976
_chemical_formula_sum            'Cu H2 K O5 P'
_chemical_name_systematic        'K Cu (P O4) (H2 O)'
_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                 93.01
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5376
_cell_length_b                   6.783
_cell_length_c                   6.7206
_cell_volume                     479.703
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Brunel_ACBCAR_1976_1063.cif
_cod_data_source_block           H2Cu1K1O5P1
_cod_original_cell_volume        479.7025
_cod_original_formula_sum        'H2 Cu1 K1 O5 P1'
_cod_database_code               2106035
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O2 O-2 0.1617 0.6136 0.1712 1 0.0
K1 K+1 0.31633 0.57615 0.537 1 0.0
O3 O-2 0.0846 0.5358 -0.1826 1 0.0
Cu1 Cu+2 -0.00692 0.20391 0.22186 1 0.0
O5 O-2 0.46 0.3222 0.281 1 0.0
P1 P+5 0.17619 0.4668 -0.00152 1 0.0
O4 O-2 0.1283 0.2577 0.0478 1 0.0
O1 O-2 0.312 0.4661 -0.0601 1 0.0
H1 H+1 0.422 0.348 0.176 1 0.0
H2 H+1 0.413 0.229 0.315 1 0.0
