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: PN6-650, Crystal at room temperature, annealed at 650 C for 48 hrs
;
_database_code_amcsd 0002852
_chemical_formula_sum 'Ca.98 Mn.74 Fe2.28 Si2 O9'
_cell_length_a 12.983
_cell_length_b 8.868
_cell_length_c 5.822
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 670.306
_exptl_crystal_density_diffrn      4.037
_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   0.81841   0.37552   0.75000   0.98000   0.01080
MnA   0.81841   0.37552   0.75000   0.02000   0.01080
FeM1   0.88865   0.05553  -0.00472   1.00000   0.00810
MnM2   0.93070   0.73692   0.25000   0.72000   0.00940
FeM2   0.93070   0.73692   0.25000   0.28000   0.00940
Si1   0.96470   0.36440   0.25000   1.00000   0.00750
Si2   0.68530   0.23330   0.25000   1.00000   0.00660
O1   0.01490   0.02140   0.75000   1.00000   0.01120
O2   0.94230   0.26900   0.01470   1.00000   0.01030
O3   0.78320   0.11390   0.25000   1.00000   0.00920
O4   0.67570   0.33510   0.01680   1.00000   0.01010
O5   0.59080   0.10830   0.25000   1.00000   0.01090
O6   0.59590   0.01840   0.75000   1.00000   0.01730
O7   0.80670   0.11470   0.75000   1.00000   0.01130