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 = 180 K
;
_database_code_amcsd 0020445
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Cu2 P O5 H'
_cell_length_a 8.0553
_cell_length_b 8.3750
_cell_length_c 5.8818
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 396.805
_exptl_crystal_density_diffrn      4.002
_symmetry_space_group_name_H-M 'P n n m'
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'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  'x,y,-z'
  '-x,-y,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   0.00000   0.50000   0.24909   0.00530
Cu2  -0.36188   0.37494   0.50000   0.00670
P1  -0.23315   0.25163   0.00000   0.00340
O1  -0.13380   0.41180   0.00000   0.00440
O2  -0.34170   0.23900   0.21120   0.00870
O3  -0.10210   0.11600   0.00000   0.01310
O4  -0.12390   0.39770   0.50000   0.00490
H1  -0.09400   0.31400   0.50000   0.00100