data_global
_chemical_name_mineral 'Whitmoreite'
loop_
_publ_author_name
'Moore P B'
'Kampf A R'
'Irving A J'
_journal_name_full 'American Mineralogist'
_journal_volume 59
_journal_year 1974
_journal_page_first 900
_journal_page_last 905
_publ_section_title
;
 Whitmoreite, FeFe2(OH)2(H2O)4[PO4]2, a new species: Its description and atomic
 arrangement
;
_database_code_amcsd 411
_chemical_formula_sum 'Fe2.59 Mn.27 P2 O14 H10'
_cell_length_a 10.0
_cell_length_b 9.73
_cell_length_c 5.471
_cell_angle_alpha 90.0
_cell_angle_beta 93.8
_cell_angle_gamma 90.0
_cell_volume 531.158
_exptl_crystal_density_diffrn  2.848
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-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_occupancy
_atom_site_U_iso_or_equiv
Fe1   0.0  0.0  0.0  0.59  0.02406
Mn1   0.0  0.0  0.0  0.27  0.02406
Fe2   0.4603  0.1373  0.341  1.0  0.0342
P   0.3027  0.4256  0.325  1.0  0.00887
O1   0.393  0.477  0.124  1.0  0.02026
O2   0.359  0.481  0.579  1.0  0.0266
O3   0.158  0.482  0.275  1.0  0.03166
O4   0.304  0.262  0.317  1.0  0.03673
O-H   0.556  0.235  0.076  1.0  0.02026
Wat1   0.134  -0.102  0.298  1.0  0.03926
Wat2   0.047  0.183  0.188  1.0  0.04179