data_global
_chemical_name_mineral 'Fairfieldite'
loop_
_publ_author_name
'Herwig S'
'Hawthorne F C'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 44 
_journal_year 2006
_journal_page_first 1181
_journal_page_last 1196
_publ_section_title
;
 The topology of hydrogen bonding in brandtite, collinsite and fairfieldite
;
_database_code_amcsd 0006119
_chemical_compound_source 'Foote mine, North Carolina, USA'
_chemical_formula_sum 'Ca2 Mn.73 Mg.01 Fe.23 P2 O10 H4'
_cell_length_a 5.795
_cell_length_b 6.576
_cell_length_c 5.496
_cell_angle_alpha 102.39
_cell_angle_beta 108.63
_cell_angle_gamma 90.29
_cell_volume 193.230
_exptl_crystal_density_diffrn      3.088
_symmetry_space_group_name_H-M 'P -1'
loop_
_space_group_symop_operation_xyz
  'x,y,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
CaX   0.60100   0.23370   0.33290   1.00000   0.00910
MnM   0.00000   0.00000   0.00000   0.73000   0.00950
MgM   0.00000   0.00000   0.00000   0.01000   0.00950
FeM   0.00000   0.00000   0.00000   0.23000   0.00950
PT   0.24520   0.23240   0.64750   1.00000   0.00700
O1   0.24510   0.06930   0.39610   1.00000   0.01110
O2   0.30500   0.11790   0.87810   1.00000   0.01010
O3   0.00210   0.32710   0.61450   1.00000   0.01060
O4   0.45450   0.39940   0.69570   1.00000   0.01000
OW  -0.15290   0.29990   0.06740   1.00000   0.01190
H1  -0.27700   0.34600  -0.07100   1.00000   0.05200
H2  -0.07200   0.43200   0.18100   1.00000   0.05400
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
CaX 0.00930 0.00900 0.00860 0.00020 0.00300 0.00120
MnM 0.00950 0.01050 0.00710 0.00050 0.00200 -0.00010
MgM 0.00950 0.01050 0.00710 0.00050 0.00200 -0.00010
FeM 0.00950 0.01050 0.00710 0.00050 0.00200 -0.00010
PT 0.00830 0.00650 0.00590 0.00040 0.00170 0.00180
O1 0.01290 0.01080 0.00780 -0.00040 0.00300 -0.00070
O2 0.01170 0.01050 0.00860 0.00090 0.00240 0.00480
O3 0.00970 0.01030 0.01140 0.00200 0.00240 0.00320
O4 0.01060 0.00810 0.01100 -0.00070 0.00340 0.00210
OW 0.01540 0.01020 0.00900 0.00110 0.00290 0.00150