data_global
_chemical_name_mineral 'Ilvaite'
loop_
_publ_author_name
'Bonazzi P'
'Bindi L'
_journal_name_full 'American Mineralogist'
_journal_volume 87 
_journal_year 2002
_journal_page_first 845
_journal_page_last 852
_publ_section_title
;
 Structural properties and heat-induced oxidation-dehydrogenation of
 manganoan ilvaite from Perda Niedda mine, Sardinia, Italy
 Sample: PN6-RT, Crystal at room temperature
;
_database_code_amcsd 0002848
_chemical_formula_sum 'Ca.98 Mn.74 Fe2.28 Si2 O9 H'
_cell_length_a 13.014
_cell_length_b 8.867
_cell_length_c 5.838
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 673.677
_exptl_crystal_density_diffrn      4.027
_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
CaA   0.81315   0.37051   0.75000   0.98000   0.00870
MnA   0.81315   0.37051   0.75000   0.02000   0.00870
FeM1   0.89039   0.05037   0.00620   1.00000   0.00720
MnM2   0.93911   0.73858   0.25000   0.72000   0.00750
FeM2   0.93911   0.73858   0.25000   0.28000   0.00750
Si1   0.95892   0.36652   0.25000   1.00000   0.00600
Si2   0.67992   0.22666   0.25000   1.00000   0.00600
O1   0.00930   0.02500   0.75000   1.00000   0.01240
O2   0.93670   0.27120   0.01520   1.00000   0.00860
O3   0.77710   0.10810   0.25000   1.00000   0.00880
O4   0.67160   0.32920   0.01830   1.00000   0.00860
O5   0.58440   0.10250   0.25000   1.00000   0.00850
O6   0.60390   0.02070   0.75000   1.00000   0.01210
O7   0.79780   0.11000   0.75000   1.00000   0.00870
H   0.73700   0.06800   0.75000   1.00000   0.02600