data_global
_chemical_name_mineral 'Ilvaite'
loop_
_publ_author_name
'Carrozzini B'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 6 
_journal_year 1994
_journal_page_first 465
_journal_page_last 479
_publ_section_title
;
 Crystal structure refinements of ilvaite: new relationships
 between chemical composition and crystallographic parameters
 Sample: Oridda X-3.4
 Note: O(2,1) y-coordinate changed in order to match reported bond lengths
;
_database_code_amcsd 0006543
_chemical_formula_sum 'Ca.96 Mn.56 Mg.01 Fe2.45 Al.01 Si2 O9 H'
_cell_length_a 13.009
_cell_length_b 8.838
_cell_length_c 5.843
_cell_angle_alpha 90
_cell_angle_beta 90.16
_cell_angle_gamma 90
_cell_volume 671.788
_exptl_crystal_density_diffrn      4.032
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+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
Ca   0.81294   0.36997   0.75199   0.96000   0.00760
Mn   0.81294   0.36997   0.75199   0.02000   0.00760
Mg   0.81294   0.36997   0.75199   0.01000   0.00760
FeM(1,1)   0.89018   0.04974   0.00664   0.92000   0.00633
MnM(1,1)   0.89018   0.04974   0.00664   0.08000   0.00633
FeM(1,2)   0.89012   0.05101   0.49354   0.95000   0.00633
MnM(1,2)   0.89012   0.05101   0.49354   0.04000   0.00633
AlM(1,2)   0.89012   0.05101   0.49354   0.01000   0.00633
FeM2   0.93993   0.73913   0.24896   0.58000   0.00671
MnM2   0.93993   0.73913   0.24896   0.42000   0.00671
Si1   0.95888   0.36741   0.24976   1.00000   0.00469
Si2   0.67969   0.22656   0.25131   1.00000   0.00456
O1   0.00952   0.02681   0.74280   1.00000   0.01013
O(2,1)   0.93673   0.27190   0.01562   1.00000   0.00684
O(2,2)   0.93572   0.27185   0.48352   1.00000   0.00735
O3   0.77704   0.10783   0.25363   1.00000   0.00747
O(4,1)   0.67167   0.32807   0.01898   1.00000   0.00697
O(4,2)   0.67129   0.33032   0.48157   1.00000   0.00709
O5   0.58444   0.10175   0.25188   1.00000   0.00684
O6   0.60307   0.02253   0.75122   1.00000   0.01064
O7   0.79805   0.11013   0.74626   1.00000   0.00735
H   0.75081   0.07153   0.75901   1.00000   0.06953