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 197
_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 90.0
_cell_angle_beta 111.2
_cell_angle_gamma 90.0
_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   0.0  0.0  0.0  0.01456
Fe2   0.25  0.25  0.0  0.01583
Fe3   0.1529  -0.015  0.1116  0.01279
Fe4   0.1401  -0.222  0.3545  0.01494
P1   0.2185  0.2612  0.3312  0.0152
P2   0.079  0.2808  0.397  0.01748
Ca   0.0  -0.1474  0.25  0.02254
O1   0.0887  0.066  0.3293  0.01444
O2   0.0769  0.5468  0.3422  0.02242
O3   0.0193  0.2255  0.403  0.02343
O4   0.1224  0.2896  0.5055  0.02026
O-H5   0.1727  0.2183  0.017  0.02001
O6   0.2134  0.0108  0.3878  0.01862
O7   0.2029  -0.5144  0.3907  0.02698
O-H8   0.1289  -0.2574  0.2046  0.02343
O9   0.1766  0.2529  0.2203  0.02216
O10   0.2223  -0.2034  0.167  0.02052
O-H11   0.0769  0.1439  0.0645  0.02622
O-H12   0.0243  -0.2853  0.1119  0.0285