data_global
_chemical_name_mineral 'Ludlamite'
loop_
_publ_author_name
'Abrahams S C'
'Bernstein J L'
_journal_name_full 'Journal of Chemical Physics'
_journal_volume 44 
_journal_year 1966
_journal_page_first 2223
_journal_page_last 2229
_publ_section_title
;
 Crystal structure of paramagnetic ludlamite, Fe3(PO4)2*4(H2O), at 298 K
 Sample: T = 298 K
;
_database_code_amcsd 0012981
_chemical_formula_sum 'Fe3 P2 O12 H8'
_cell_length_a 10.541
_cell_length_b 4.646
_cell_length_c 9.324
_cell_angle_alpha 90
_cell_angle_beta 100.430
_cell_angle_gamma 90
_cell_volume 449.084
_exptl_crystal_density_diffrn      3.177
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+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
Fe1   0.00000   0.00000   0.00000 ?
Fe2   0.17324   0.06801   0.32881 ?
P   0.45353   0.96908   0.23790 ?
O1   0.03450   0.78470   0.19760 ?
O2   0.40870   0.15650   0.10070 ?
O3   0.33260   0.85430   0.29070 ?
O4   0.03570   0.35180   0.35880 ?
O5   0.17080   0.24220   0.10190 ?
O6   0.32820   0.38730   0.45630 ?
H1   0.14900   0.41400   0.05900   0.03166
H2   0.24400   0.16100   0.09400   0.03166
H3   0.34100   0.56700   0.39800   0.03166
H4   0.37700   0.28700   0.45300   0.03166
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
Fe1 0.00893 0.00957 0.00822 0.00000 0.00178 0.00000
Fe2 0.00795 0.01049 0.00958 0.00078 0.00193 0.00032
P 0.00642 0.00780 0.00771 0.00032 0.00173 -0.00009
O1 0.01143 0.01115 0.01108 -0.00195 0.00241 0.00151
O2 0.00926 0.01115 0.01065 -0.00049 0.00241 0.00194
O3 0.00926 0.00984 0.01278 -0.00073 0.00433 0.00129
O4 0.01034 0.01247 0.01022 0.00244 0.00144 0.00173
O5 0.00871 0.01301 0.01448 0.00073 0.00289 0.00281
O6 0.01198 0.01323 0.01278 0.00049 0.00289 -0.00086