data_global
_chemical_name_mineral 'Hentschelite'
loop_
_publ_author_name
'Sieber N H W'
'Tillmanns E'
'Hofmeister W'
_journal_name_full 'Acta Crystallographica, Section C'
_journal_volume 43 
_journal_year 1987
_journal_page_first 1855
_journal_page_last 1857
_publ_section_title
;
 Structure of hentschelite, CuFe2(PO4)2(OH)2, a new member of the lazulite group
;
_database_code_amcsd 0010052
_chemical_compound_source 'silicified barite vein, Reichenbach, Odenwald, Germany'
_chemical_formula_sum 'Cu Fe2 P2 O10 H2'
_cell_length_a 6.984
_cell_length_b 7.786
_cell_length_c 7.266
_cell_angle_alpha 90
_cell_angle_beta 117.68
_cell_angle_gamma 90
_cell_volume 349.889
_exptl_crystal_density_diffrn      3.789
_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   0.00000   0.00000   0.00000   0.00900
Fe   0.27990   0.27380   0.01220   0.00680
P   0.50020   0.09700   0.74850   0.00470
O1   0.29280  -0.01020   0.63480   0.00930
O2   0.47510   0.21530   0.90260   0.01130
O3   0.69010  -0.03180   0.86260   0.00930
O4   0.55030   0.20350   0.59900   0.01030
O-H5   0.52260   0.37110   0.27030   0.00720
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu 0.00580 0.01030 0.00980 -0.00150 0.00260 0.00370
Fe 0.00750 0.00610 0.00730 0.00000 0.00400 0.00010
P 0.00490 0.00410 0.00600 0.00050 0.00330 0.00070
O1 0.00680 0.00880 0.01170 -0.00190 0.00370 -0.00310
O2 0.01220 0.01270 0.01210 -0.00180 0.00840 -0.00520
O3 0.00600 0.00780 0.01210 0.00100 0.00260 0.00380
O4 0.01130 0.01010 0.01260 0.00130 0.00830 0.00390
O-H5 0.00830 0.00770 0.00660 -0.00030 0.00420 -0.00010