data_global
_chemical_name_mineral 'Paulkellerite'
loop_
_publ_author_name
'Grice J D'
'Groat L A'
_journal_name_full 'American Mineralogist'
_journal_volume 73 
_journal_year 1988
_journal_page_first 873
_journal_page_last 875
_publ_section_title
;
 Crystal structure of paulkellerite
;
_chemical_formula_sum 'Bi2 Fe P O8 H2'
_cell_length_a 11.380
_cell_length_b 6.660
_cell_length_c 9.653
_cell_angle_alpha 90
_cell_angle_beta 115.34
_cell_angle_gamma 90
_cell_volume 661.216
_exptl_crystal_density_diffrn      6.377
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Bi   0.23390   0.03767   0.08772
Fe   0.50000   0.00000   0.50000
P   0.00000   0.17190   0.25000
O1   0.10460   0.04160   0.23860
O2   0.43460   0.19290   0.60780
O3   0.35120   0.17260   0.98200
O-H   0.38060   0.14100   0.30150
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
Bi 0.01090 0.00700 0.01180 0.00020 0.00350 -0.00020
Fe 0.00950 0.00700 0.01150 -0.00060 0.00360 -0.00100
P 0.01100 0.00400 0.01200 0.00000 0.00500 0.00000
O1 0.02600 0.00900 0.01700 0.00100 0.01500 0.00300
O2 0.01100 0.00900 0.01700 0.00000 0.00300 -0.00500
O3 0.01700 0.01100 0.01300 0.00400 0.00800 0.00500
OH 0.01200 0.01300 0.01600 -0.00400 0.00000 0.00000