#------------------------------------------------------------------------------
#$Date: 2017-07-04 17:48:19 +0200 (mar 04 de jul de 2017) $
#$Revision: 198387 $
#$URL: svn://www.crystallography.net/cod/cif/1/20/00/1200003.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_1200003
_chemical_formula_sum            'Cu2 O7 P2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 109.3000
_cell_angle_gamma                90.0
_cell_length_a                   6.85128
_cell_length_b                   8.11775
_cell_length_c                   9.15352
_cell_volume                     480.4807
_pd_block_id
2002-07-08|PHASE_03|..creator_name..|..instr_name..
_pd_phase_name                   Cu2P2O7
_cod_depositor_comments
;
 Changing the space group from 'P 1 2/c 1' to 'C 1 2/c 1' after consulting
 the original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-04
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Cu2 P2 O7'
_cod_database_code               1200003
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Cu3 8 1.0 -0.02983 0.31894 0.51051 Biso 1.0 Cu2+
P31 8 1.0 0.19085 -0.00087 0.1965 Biso 1.0 P
O31 4 1.0 0.0 0.0466 0.25 Biso 1.0 O-
O32 8 1.0 0.3757 0.0002 0.3614 Biso 1.0 O-
O33 8 1.0 0.2208 0.1559 0.1128 Biso 1.0 O-
O34 8 1.0 0.1785 -0.1508 0.1179 Biso 1.0 O-
