data_global
_chemical_name_mineral 'Dufrenite'
loop_
_publ_author_name
'Moore P B'
_journal_name_full 'American Mineralogist'
_journal_volume 55 
_journal_year 1970
_journal_page_first 135
_journal_page_last 169
_publ_section_title
;
 Crystal chemistry of the basic iron phosphates
;
_database_code_amcsd 0000197
_chemical_formula_sum 'Fe6 P4 Ca O24 H8'
_cell_length_a 25.84
_cell_length_b 5.126
_cell_length_c 13.78
_cell_angle_alpha 90
_cell_angle_beta 111.20
_cell_angle_gamma 90
_cell_volume 1701.716
_exptl_crystal_density_diffrn      3.478
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_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
_atom_site_U_iso_or_equiv
Fe1   0.00000   0.00000   0.00000   0.01456
Fe2   0.25000   0.25000   0.00000   0.01583
Fe3   0.15290  -0.01500   0.11160   0.01279
Fe4   0.14010  -0.22200   0.35450   0.01494
P1   0.21850   0.26120   0.33120   0.01520
P2   0.07900   0.28080   0.39700   0.01748
Ca   0.00000  -0.14740   0.25000   0.02254
O1   0.08870   0.06600   0.32930   0.01444
O2   0.07690   0.54680   0.34220   0.02242
O3   0.01930   0.22550   0.40300   0.02343
O4   0.12240   0.28960   0.50550   0.02026
O-H5   0.17270   0.21830   0.01700   0.02001
O6   0.21340   0.01080   0.38780   0.01862
O7   0.20290  -0.51440   0.39070   0.02698
O-H8   0.12890  -0.25740   0.20460   0.02343
O9   0.17660   0.25290   0.22030   0.02216
O10   0.22230  -0.20340   0.16700   0.02052
O-H11   0.07690   0.14390   0.06450   0.02622
O-H12   0.02430  -0.28530   0.11190   0.02850