#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$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
_chemical_name_systematic
;
Copper magnesium arsenic phosphorus oxide (3.8/0.2/1.4/0.6/9)
;
_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'
_[local]_cod_chemical_formula_sum_orig 'As1.4 Cu3.8 Mg.2 O9 P.6'
_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)
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Frerichs, D'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    51
_journal_year                      1996
_journal_page_first                25
_journal_page_last                 28
_cell_length_a                     6.372(4)
_cell_length_b                     7.643(7)
_cell_length_c                     8.175(5)
_cell_angle_alpha                  98.59(6)
_cell_angle_beta                   112.26(3)
_cell_angle_gamma                  99.03(2)
_cell_volume                       354.3
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  As5+   5.000
  P5+    5.000
  Cu2+   2.000
  Mg2+   2.000
  O2-   -2.000
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_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)
_refine_ls_R_factor_all            0.0698
_cod_database_code 2002757