data_global
_chemical_name_mineral 'Ziesite'
loop_
_publ_author_name
'Yashima M'
'Suzuki R O'
_journal_name_full 'Physical Review'
_journal_volume B79 
_journal_year 2009
_journal_page_first 125201
_journal_page_last 6
_publ_section_title
;
 Electronic structure and magnetic properties of monoclinic beta-Cu2V2O7:
 A GGA+U study
 Note: theoretical study, in a triclinic setting
;
_database_code_amcsd 0018361
_chemical_formula_sum 'Cu2 V2 O7'
_cell_length_a 7.8468
_cell_length_b 5.6213
_cell_length_c 10.18
_cell_angle_alpha 103.61
_cell_angle_beta 109.71
_cell_angle_gamma 45.74
_cell_volume 302.746
_exptl_crystal_density_diffrn      3.740
_symmetry_space_group_name_H-M 'P 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1   0.75820   0.85220   0.98410
Cu2   0.38970   0.85220   0.51590
Cu3   0.61030   0.14780   0.48410
Cu4   0.24190   0.14780   0.01590
V1   0.55660   0.44310   0.21340
V2   0.00030   0.44310   0.28660
V3   0.44340   0.55690   0.78660
V4   0.99970   0.55690   0.71340
O1   0.86500   0.27000   0.25000
O2   0.13500   0.73010   0.75000
O3   0.36730   0.81100   0.13540
O4   0.82180   0.81100   0.36460
O5   0.63270   0.18900   0.86460
O6   0.17820   0.18900   0.63540
O7   0.53390   0.18050   0.10210
O8   0.28560   0.18050   0.39790
O9   0.46610   0.81950   0.89790
O10   0.71440   0.81950   0.60210
O11   0.48530   0.50460   0.37230
O12   0.01010   0.50460   0.12770
O13   0.51470   0.49540   0.62770
O14   0.98990   0.49540   0.87230