data_global
_amcsd_formula_title 'CaCuP2O7'
loop_
_publ_author_name
'Riou D'
'Goreaud M'
_journal_name_full 'Acta Crystallographica, Section C'
_journal_volume 46 
_journal_year 1990
_journal_page_first 1191
_journal_page_last 1193
_publ_section_title
;
 CaCuP2O7: a structure closely related to alpha-Ca2P2O7
;
_database_code_amcsd 0010150
_chemical_formula_sum 'Cu Ca P2 O7'
_cell_length_a 5.2104
_cell_length_b 8.0574
_cell_length_c 12.344
_cell_angle_alpha 90
_cell_angle_beta 91.356
_cell_angle_gamma 90
_cell_volume 518.084
_exptl_crystal_density_diffrn      3.559
_symmetry_space_group_name_H-M 'P 1 21/n 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu   0.79798   0.14058   0.11019   0.00637
Ca   0.28780   0.32276   0.27641   0.00852
P1   0.75230   0.52800   0.16483   0.00507
P2   0.31160   0.20200   0.98402   0.00532
O1   0.66080   0.35080   0.15420   0.00836
O2   0.65240   0.39790   0.40050   0.00798
O3   0.93840   0.12070   0.26530   0.00811
O4   0.76410   0.10670   0.45350   0.00874
O5   0.47470   0.04500   0.29290   0.01001
O6   0.09800   0.33380   0.47150   0.00823
O7   0.21240   0.18670   0.09670   0.00912