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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/1/53/74/1537458.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1537458
loop_
_publ_author_name
'Ivashkevich, L.S.'
'Shul'ga, N.V.'
'Lyakhov, A.S.'
_publ_section_title
;
 Orthorhombic modification of Cu N H4 P O4 * H2 O: synthesis and crystal
 structure
;
_journal_name_full               'Zhurnal Neorganicheskoi Khimii'
_journal_page_first              751
_journal_page_last               756
_journal_volume                  49
_journal_year                    2004
_chemical_formula_sum            'Cu H6 N O5 P'
_chemical_name_systematic        'Cu (N H4) (P O4) (H2 O)'
_space_group_IT_number           31
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.6828
_cell_length_b                   8.6857
_cell_length_c                   4.7554
_cell_volume                     234.722
_citation_journal_id_ASTM        ZNOKAQ
_cod_data_source_file            Ivashkevich_ZNOKAQ_2004_554.cif
_cod_data_source_block           H6Cu1N1O5P1
_cod_original_cell_volume        234.7223
_cod_original_formula_sum        'H6 Cu1 N1 O5 P1'
_cod_database_code               1537458
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
-x,y,z
x+1/2,-y,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
H3 H+1 0 0.535 0.237 1 0.0
O3 O-2 0 0.6346 0.873 1 0.0
O2 O-2 0 0.833 0.245 1 0.0
O1 O-2 0.783 0.884 0.792 1 0.0
N2 N-3 0 0.474 0.369 1 0.0
H1 H+1 0 0.535 0.506 1 0.0
Cu1 Cu+2 0 0.0204 0.5 1 0.0
H2 H+1 0.12 0.413 0.378 1 0.0
P1 P+5 0 0.8064 0.934 1 0.0
O4 O-2 0 0.21 0.799 1 0.0
H4 H+1 0.103 0.195 0.892 1 0.0
