#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1010980.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_1010980
_chemical_name_systematic          'Copper phosphate(V) hydroxide'
_chemical_name_mineral             'Libethenite'
_chemical_compound_source          'from Libethen, Neusohl, Czechia'
_chemical_formula_structural       'Cu2 (P O4) (O H)'
_chemical_formula_sum            'Cu2 H O5 P'
_[local]_cod_chemical_formula_sum_orig 'H Cu2 O5 P'
_publ_section_title
;
Die Struktur des Libethenites Cu2 (O H) (P O4)
;
loop_
_publ_author_name                  'Heritsch, H'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    102
_journal_year                      1940
_journal_page_first                1
_journal_page_last                 12
_cell_length_a                     8.43
_cell_length_b                     8.08
_cell_length_c                     5.9
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       401.9
_cell_formula_units_Z              4
_exptl_crystal_density_meas        3.97
_symmetry_space_group_name_H-M     'P n n m'
_symmetry_Int_Tables_number        58
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  O2-   -2.000
  P5+    5.000
  Cu2+   2.000
  H1+    1.000
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
  O1    O2-    4 g 0.116 -0.139 0. 1.  1 d
  O2    O2-    4 g 0.078 -0.158 0.5 1.  0 d
  O3    O2-    4 g 0.125 0.38 0. 1.  0 d
  O4    O2-    8 h 0.236 0.139 0.25 1.  0 d
  P1    P5+    4 g 0.244 0.252 0. 1.  0 d
  Cu1   Cu2+   4 e 0. 0. 0.25 1.  0 d
  Cu2   Cu2+   4 g -0.122 0.367 0. 1.  0 d
  H1    H1+    8 h -1. -1. -1. 0.5  0 dum
_cod_database_code 1010980