data_global
_chemical_name_mineral 'Ilvaite'
loop_
_publ_author_name
'Bonazzi P'
'Bindi L'
_journal_name_full 'American Mineralogist'
_journal_volume 84 
_journal_year 1999
_journal_page_first 1604
_journal_page_last 1612
_publ_section_title
;
 Structural adjustments induced by heat treatment in ilvaite
 Sample: RM at T = 500 deg C
;
_database_code_amcsd 0002320
_chemical_formula_sum 'Ca Fe2.81 Mg.06 Al.08 Mn.05 Si2 H O9'
_cell_length_a 13.005
_cell_length_b 8.800
_cell_length_c 5.847
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 669.154
_exptl_crystal_density_diffrn      4.016
_symmetry_space_group_name_H-M 'P n a m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-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   0.81303   0.37050   0.75000   1.00000   0.00956
Fe1   0.88996   0.05113   0.00695   0.93000   0.00802
Mg1   0.88996   0.05113   0.00695   0.03000   0.00802
Al1   0.88996   0.05113   0.00695   0.04000   0.00802
Fe2   0.94045   0.73995   0.25000   0.95000   0.00853
Mn2   0.94045   0.73995   0.25000   0.05000   0.00853
Si1   0.95973   0.36848   0.25000   1.00000   0.00683
Si2   0.67954   0.22764   0.25000   1.00000   0.00685
H   0.74200   0.07270   0.75000   1.00000   0.06200
O1   0.01009   0.02908   0.75000   1.00000   0.01288
O2   0.93650   0.27246   0.01687   1.00000   0.00907
O3   0.77766   0.10957   0.25000   1.00000   0.00910
O4   0.67089   0.33005   0.01854   1.00000   0.00920
O5   0.58510   0.10122   0.25000   1.00000   0.00884
O6   0.60152   0.02558   0.75000   1.00000   0.01173
O7   0.79861   0.10947   0.75000   1.00000   0.00965