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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/27/2002757.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_2002757
loop_
_publ_author_name
'Mueller-Buschbaum, Hk'
'Frerichs, D'
_publ_section_title
;
Vier verschiedene Koordinationpolyeder um Cu2+ im Oxid-Arsenat-Phosphat
Cu O (Cu, Mg)3 (As(1-x) P(x) O4)2 (x=0.3)
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first              25
_journal_page_last               28
_journal_volume                  51
_journal_year                    1996
_chemical_formula_structural     '(Cu3.8 Mg0.2) (As0.7 P0.3 O4)2 O'
_chemical_formula_sum            'As1.4 Cu3.8 Mg0.2 O9 P0.6'
_chemical_name_systematic
;
Copper magnesium arsenic phosphorus oxide (3.8/0.2/1.4/0.6/9)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.59(6)
_cell_angle_beta                 112.26(3)
_cell_angle_gamma                99.03(2)
_cell_formula_units_Z            2
_cell_length_a                   6.372(4)
_cell_length_b                   7.643(7)
_cell_length_c                   8.175(5)
_cell_volume                     354.3
_refine_ls_R_factor_all          0.0698
_[local]_cod_chemical_formula_sum_orig 'As1.4 Cu3.8 Mg.2 O9 P.6'
_cod_database_code               2002757
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
As1 0.00905(4) 0.00026(4) 0.00207(3) 0.01054(5) 0.00125(4) 0.00544(4)
P1 0.00905(4) 0.00026(4) 0.00207(3) 0.01054(5) 0.00125(4) 0.00544(4)
As2 0.01081(5) 0.00174(4) 0.00224(4) 0.00946(6) 0.00246(4) 0.00521(4)
P2 0.01081(5) 0.00174(4) 0.00224(4) 0.00946(6) 0.00246(4) 0.00521(4)
Cu1 0.00963(5) 0.00040(5) 0.00126(4) 0.01822(7) 0.00134(5) 0.00569(4)
Cu2 0.01895(6) 0.00946(5) 0.00560(4) 0.01583(7) 0.00659(5) 0.00802(5)
Mg2 0.01895(6) 0.00946(5) 0.00560(4) 0.01583(7) 0.00659(5) 0.00802(5)
Cu3 0.02013(5) 0.00903(5) 0.01089(4) 0.01590(6) 0.00831(5) 0.01626(5)
Cu4 0.01144(5) -0.00445(5) 0.00088(4) 0.02052(7) 0.00344(5) 0.00777(5)
O1 0.0132(3) 0.0018(3) 0.0068(2) 0.0115(4) 0.0027(3) 0.0144(3)
O2 0.0157(3) 0.0090(3) 0.0045(2) 0.0166(4) 0.0063(3) 0.0091(3)
O3 0.0118(3) 0.0024(3) 0.0027(2) 0.0110(3) 0.0039(2) 0.0066(2)
O4 0.0163(4) 0.0026(3) 0.0032(3) 0.0178(4) 0.0071(3) 0.0135(3)
O5 0.0213(3) 0.0086(3) 0.0105(2) 0.0149(4) 0.0068(3) 0.0155(3)
O6 0.0197(4) 0.0033(3) 0.0029(3) 0.0190(4) 0.0025(3) 0.0076(3)
O7 0.0235(4) 0.0001(3) 0.0132(3) 0.0123(4) 0.0059(3) 0.0225(3)
O8 0.0083(3) 0.0017(3) 0.0017(2) 0.0284(5) -0.0022(3) 0.0111(3)
O9 0.0077(3) 0.0013(3) .0000(2) 0.0226(4) 0.0001(3) 0.0099(3)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
As1 As5+ 2 i 0.12715(2) 0.73136(2) 0.85167(2) 0.7340(8) 0 d
P1 P5+ 2 i 0.12715(2) 0.73136(2) 0.85167(2) 0.2660(8) 0 d
As2 As5+ 2 i 0.50338(3) 0.21426(2) 0.41451(2) 0.6720(8) 0 d
P2 P5+ 2 i 0.50338(3) 0.21426(2) 0.41451(2) 0.3280(8) 0 d
Cu1 Cu2+ 2 i 0.34996(3) 0.33583(3) 0.05285(2) 1. 0 d
Cu2 Cu2+ 2 i 0.14935(3) 0.38072(3) 0.58481(2) 0.8141(10) 0 d
Mg2 Mg2+ 2 i 0.14935(3) 0.38072(3) 0.58481(2) 0.1859(10) 0 d
Cu3 Cu2+ 2 i 0.38251(3) 0.11041(2) 0.75397(2) 1. 0 d
Cu4 Cu2+ 2 i 0.09146(3) 0.86184(3) 0.23461(2) 1. 0 d
O1 O2- 2 i 0.3792(2) 0.01967(14) 0.25468(12) 1. 0 d
O2 O2- 2 i -0.0001(2) 0.57430(14) 0.66067(12) 1. 0 d
O3 O2- 2 i 0.2001(2) 0.27444(13) -0.20925(11) 1. 0 d
O4 O2- 2 i 0.7662(2) 0.1952(2) 0.52920(14) 1. 0 d
O5 O2- 2 i 0.3498(2) 0.22207(14) 0.53566(13) 1. 0 d
O6 O2- 2 i 0.5063(2) 0.3828(2) 0.31453(13) 1. 0 d
O7 O2- 2 i 0.1670(2) 0.9355(2) 0.81307(15) 1. 0 d
O8 O2- 2 i 0.3703(2) 0.6851(2) 0.98632(14) 1. 0 d
O9 O2- 2 i -0.0344(2) 0.7278(2) 0.96922(13) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
As5+ 5.000
P5+ 5.000
Cu2+ 2.000
Mg2+ 2.000
O2- -2.000