data_global
_chemical_name_mineral 'Libethenite'
loop_
_publ_author_name
'Belik A A'
'Naumov P'
'Kim J'
'Tsuda S'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_volume 184 
_journal_year 2011
_journal_page_first 3128
_journal_page_last 3133
_publ_section_title
;
 Low-temperature structural phase transition in synthetic libethenite Cu2PO4OH
 Note: T = 120 K
;
_database_code_amcsd 0020446
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Cu2 P O5 H'
_cell_length_a 8.0545
_cell_length_b 8.3622
_cell_length_c 5.8755
_cell_angle_alpha 90
_cell_angle_beta 90.0012
_cell_angle_gamma 90
_cell_volume 395.735
_exptl_crystal_density_diffrn      4.013
_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
Cu1   1.00044   0.49997   0.24924   0.00410
Cu2   0.63811   0.37513   0.51307   0.00470
P1   0.76695   0.25124   0.00610   0.00310
O1   0.86620   0.41090   0.00130   0.00330
O2   0.64900   0.24630   0.20740   0.00670
O3   0.89690   0.11530   0.02890   0.00520
O4   0.87640   0.39690   0.49790   0.00270
O5   0.66880   0.23080  -0.21580   0.00430
H1   0.91700   0.29700   0.48300   0.01100