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: PN6-675, Crystal at room temperature, annealed at 675 C for 48 hrs
;
_database_code_amcsd 0002853
_chemical_formula_sum 'Ca.98 Mn.74 Fe2.28 Si2 O9'
_cell_length_a 12.992
_cell_length_b 8.869
_cell_length_c 5.820
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 670.616
_exptl_crystal_density_diffrn      4.035
_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   0.81901   0.37614   0.75000   0.98000   0.01140
MnA   0.81901   0.37614   0.75000   0.02000   0.01140
FeM1   0.88846   0.05634  -0.00567   1.00000   0.00810
MnM2   0.92967   0.73665   0.25000   0.72000   0.00970
FeM2   0.92967   0.73665   0.25000   0.28000   0.00970
Si1   0.96540   0.36440   0.25000   1.00000   0.00800
Si2   0.68610   0.23430   0.25000   1.00000   0.00650
O1   0.01540   0.02120   0.75000   1.00000   0.01140
O2   0.94300   0.26870   0.01470   1.00000   0.01090
O3   0.78380   0.11480   0.25000   1.00000   0.00950
O4   0.67610   0.33590   0.01640   1.00000   0.01030
O5   0.59170   0.10890   0.25000   1.00000   0.01070
O6   0.59510   0.01830   0.75000   1.00000   0.01820
O7   0.80740   0.11490   0.75000   1.00000   0.01100