#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007060.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_1007060
loop_
_publ_author_name
'Laugt, M'
'Durif, A'
_publ_section_title              'Etude systematique des phosphates condenses'
_journal_coden_ASTM              SESOLV
_journal_name_full
;
Seminaire de Chimie de l'Etat Solide 1971-72
;
_journal_page_first              157
_journal_page_last               175
_journal_volume                  1972
_journal_year                    1972
_chemical_formula_structural     'Cu2 P4 O12'
_chemical_formula_sum            'Cu2 O12 P4'
_chemical_name_systematic        'Copper cyclo-tetraphosphate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.58
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.562
_cell_length_b                   8.088
_cell_length_c                   9.574
_cell_volume                     854.2
_cod_database_code               1007060
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
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
Cu1 Cu2+ 4 c 0.25 0.25 0. 1. 0 d
Cu2 Cu2+ 4 e 0. 0.55410(16) 0.25 1. 0 d
P1 P5+ 8 f 0.31167(17) 0.50197(24) 0.30487(22) 1. 0 d
P2 P5+ 8 f 0.51093(16) 0.74175(24) 0.47652(21) 1. 0 d
O1 O2- 8 f 0.41945(52) 0.62695(77) 0.33467(67) 1. 0 d
O2 O2- 8 f 0.37219(54) 0.37105(79) 0.44606(74) 1. 0 d
O3 O2- 8 f 0.27059(58) 0.42681(77) 0.14731(71) 1. 0 d
O4 O2- 8 f 0.21697(51) 0.59032(70) 0.32839(67) 1. 0 d
O5 O2- 8 f 0.53844(52) 0.23235(70) 0.40920(68) 1. 0 d
O6 O2- 8 f 0.45884(56) 0.11302(75) 0.59067(71) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
P5+ 5.000
O2- -2.000
