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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007242.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_1007242
_chemical_name_systematic          'Dipotassium copper catena-phosphate'
_chemical_formula_structural       'K2 Cu (P O3)4'
_chemical_formula_sum              'Cu K2 O12 P4'
_publ_section_title                'Etude systematique des phosphates condenses'
loop_
_publ_author_name
  'Laugt, M'
  'Durif, A'
_journal_name_full
;
Seminaire de Chimie de l'Etat Solide 1971-72
;
_journal_coden_ASTM                SESOLV
_journal_volume                    1972
_journal_year                      1972
_journal_page_first                157
_journal_page_last                 175
_cell_length_a                     10.94
_cell_length_b                     12.25
_cell_length_c                     7.904
_cell_angle_alpha                  90
_cell_angle_beta                   100.49
_cell_angle_gamma                  90
_cell_volume                       1041.6
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 c 1'
_symmetry_Int_Tables_number        9
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  Cu2+   2.000
  P5+    5.000
  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
  K1    K1+    4 a 0.1676(14) 0.3729(10) 0.0883(28) 1.  0 d
  K2    K1+    4 a 0.3622(18) 0.137(1) 0.9058(31) 1.  0 d
  Cu1   Cu2+   4 a 0.0304(17) 0.1572(4) 0.7507(34) 1.  0 d
  P1    P5+    4 a 0.4168(27) 0.4278(17) 0.8262(41) 1.  0 d
  P2    P5+    4 a 0.1929(22) 0.3388(14) 0.5753(41) 1.  0 d
  P3    P5+    4 a 0.3491(20) 0.1849(9) 0.4267(43) 1.  0 d
  P4    P5+    4 a 0.1408(25) 0.0749(19) 0.1953(43) 1.  0 d
  O1    O2-    4 a 0.1125(30) 0.4198(23) 0.4739(60) 1.  0 d
  O2    O2-    4 a 0.1702(32) 0.2668(20) 0.7257(60) 1.  0 d
  O3    O2-    4 a 0.3107(31) 0.4076(26) 0.6611(60) 1.  0 d
  O4    O2-    4 a 0.2377(35) 0.2673(27) 0.446(6) 1.  0 d
  O5    O2-    4 a 0.4196(39) 0.2185(27) 0.290(7) 1.  0 d
  O6    O2-    4 a 0.4300(35) 0.1513(25) 0.5734(60) 1.  0 d
  O7    O2-    4 a 0.2751(46) 0.0751(35) 0.3236(76) 1.  0 d
  O8    O2-    4 a 0.152(6) 0.1407(42) 0.046(10) 1.  0 d
  O9    O2-    4 a 0.1199(43) -0.0395(32) 0.1574(73) 1.  0 d
  O10   O2-    4 a 0.0386(35) 0.1266(25) 0.2650(68) 1.  0 d
  O11   O2-    4 a 0.3952(48) 0.3604(35) 0.9691(81) 1.  0 d
  O12   O2-    4 a 0.4182(50) 0.5559(35) 0.8376(85) 1.  0 d