data_global
_chemical_name_mineral 'Thadeuite'
loop_
_publ_author_name
'Isaacs A M'
'Peacor D R'
_journal_name_full 'American Mineralogist'
_journal_volume 67 
_journal_year 1982
_journal_page_first 120
_journal_page_last 125
_publ_section_title
;
 The crystal structure of thadeuite, Mg(Ca,Mn)(Mg,Fe,Mn)2(PO4)2(OH,F)2
;
_database_code_amcsd 0000859
_chemical_formula_sum 'P2 Mg2.18 Fe.58 Mn.29 Ca.95 O10 H2'
_cell_length_a 6.412
_cell_length_b 13.563
_cell_length_c 8.545
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 743.124
_exptl_crystal_density_diffrn      3.248
_symmetry_space_group_name_H-M 'C 2 2 21'
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,-z'
  '1/2+x,1/2-y,-z'
  '-x,-y,1/2+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
P   0.16180   0.33820   0.04590   1.00000
Mg1   0.00000   0.14600   0.25000   1.00000
Mg2   0.35410   0.38400   0.40430   0.59000
Fe2   0.35410   0.38400   0.40430   0.29000
Mn2   0.35410   0.38400   0.40430   0.12000
Mn3   0.50000   0.03610   0.25000   0.05000
Ca3   0.50000   0.03610   0.25000   0.95000
O1   0.11990   0.22810   0.06870   1.00000
O2   0.33280   0.37350   0.15850   1.00000
O3   0.27330   0.14310   0.37640   1.00000
O4   0.03470   0.39960   0.42240   1.00000
O-H   0.14890   0.03850   0.13220   1.00000
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
P 0.00521 0.01025 0.00888 0.00000 0.00083 0.00059
Mg1 0.00229 0.01025 0.00592 0.00000 0.00056 0.00000
Mg2 0.00583 0.01491 0.01036 0.00088 0.00028 0.00235
Fe2 0.00583 0.01491 0.01036 0.00088 0.00028 0.00235
Mn2 0.00583 0.01491 0.01036 0.00088 0.00028 0.00235
Mn3 0.00833 0.01118 0.01480 0.00000 0.00028 0.00000
Ca3 0.00833 0.01118 0.01480 0.00000 0.00028 0.00000
O1 0.01541 0.01212 0.01591 0.00088 0.00111 0.00059
O2 0.00708 0.02423 0.01517 -0.00176 -0.00222 -0.00352
O3 0.01166 0.02050 0.01036 0.00000 -0.00500 -0.00470
O4 0.01041 0.01491 0.01406 -0.00132 0.00056 0.00235
O-H 0.01312 0.01398 0.01147 0.00220 0.00083 0.00294