data_global
_chemical_name_mineral 'Wagnerite'
loop_
_publ_author_name
'Tadini C'
_journal_name_full 'Bulletin de Mineralogie'
_journal_volume 104 
_journal_year 1981
_journal_page_first 677
_journal_page_last 680
_publ_section_title
;
 Magniotriplite: its crystal structure and relation to the triplite-triploidite group
 Note: IMA approved name for this mineral has been changed from magniotriplite
;
_database_code_amcsd 0012075
_chemical_compound_source 'a pegmatite of the Valmy, Alberes massif, Pyrenees, France'
_chemical_formula_sum '(Fe.88 Mn.23 Mg.89) P O4.32 F.68 H.32'
_cell_length_a 12.035
_cell_length_b 6.432
_cell_length_c 9.799
_cell_angle_alpha 90
_cell_angle_beta 108.12
_cell_angle_gamma 90
_cell_volume 720.914
_exptl_crystal_density_diffrn      3.625
_symmetry_space_group_name_H-M 'I 1 2/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,y,-z'
  '-x,1/2+y,1/2-z'
  '1/2+x,-y,z'
  '+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-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   0.19060  -0.02270   0.19640   0.56000   0.02039
Mn1   0.19060  -0.02270   0.19640   0.15000   0.02039
Mg1   0.19060  -0.02270   0.19640   0.29000   0.02039
Fe2   0.09170   0.14360   0.45530   0.32000   0.02077
Mn2   0.09170   0.14360   0.45530   0.08000   0.02077
Mg2   0.09170   0.14360   0.45530   0.60000   0.02077
P   0.07530   0.65170   0.38100   1.00000   0.01330
O1   0.05570   0.82940   0.47580   1.00000   0.02128
O2   0.96120   0.60290   0.26290   1.00000   0.02001
O3   0.16990   0.70990   0.31300   1.00000   0.02204
O4   0.11740   0.46150   0.47870   1.00000   0.01735
F1   0.25880   0.09920   0.41340   0.34000   0.02520
O-H1   0.25880   0.09920   0.41340   0.16000   0.02520
F2   0.28320   0.16980   0.33430   0.34000   0.02660
O-H2   0.28320   0.16980   0.33430   0.16000   0.02660
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 0.01790 0.02515 0.01889 0.00596 0.00702 0.00668
Mn1 0.01790 0.02515 0.01889 0.00596 0.00702 0.00668
Mg1 0.01790 0.02515 0.01889 0.00596 0.00702 0.00668
Fe2 0.03181 0.01425 0.01845 0.00075 0.01133 -0.00091
Mn2 0.03181 0.01425 0.01845 0.00075 0.01133 -0.00091
Mg2 0.03181 0.01425 0.01845 0.00075 0.01133 -0.00091
P 0.01326 0.01404 0.01274 0.00000 0.00378 0.00030
O1 0.02983 0.01572 0.02065 0.00000 0.01079 -0.00273
O2 0.01657 0.02452 0.01538 -0.00410 0.00000 0.00061
O3 0.01922 0.02347 0.02592 0.00224 0.01079 0.00759
O4 0.01657 0.01656 0.01758 0.00112 0.00432 0.00364
F1 0.01458 0.03249 0.02505 0.00298 0.00108 -0.01305
O-H1 0.01458 0.03249 0.02505 0.00298 0.00108 -0.01305
F2 0.02784 0.01865 0.02505 -0.00335 -0.00324 -0.00486
O-H2 0.02784 0.01865 0.02505 -0.00335 -0.00324 -0.00486