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: PN6-500, Crystal at room temperature, annealed at 500 C for 48 hrs
;
_database_code_amcsd 0002850
_chemical_formula_sum 'Ca.98 Mn.74 Fe2.28 Si2 O9 H'
_cell_length_a 13.008
_cell_length_b 8.865
_cell_length_c 5.845
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 674.022
_exptl_crystal_density_diffrn      4.025
_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   0.81372   0.37114   0.75000   0.98000   0.00890
MnA   0.81372   0.37114   0.75000   0.02000   0.00890
FeM1   0.89014   0.05101   0.00451   1.00000   0.00740
MnM2   0.93837   0.73842   0.25000   0.72000   0.00770
FeM2   0.93837   0.73842   0.25000   0.28000   0.00770
Si1   0.95958   0.36646   0.25000   1.00000   0.00600
Si2   0.68051   0.22740   0.25000   1.00000   0.00620
O1   0.01000   0.02520   0.75000   1.00000   0.01231
O2   0.93720   0.27110   0.01550   1.00000   0.00880
O3   0.77760   0.10890   0.25000   1.00000   0.00850
O4   0.67200   0.32990   0.01840   1.00000   0.00830
O5   0.58500   0.10310   0.25000   1.00000   0.00820
O6   0.60280   0.02080   0.75000   1.00000   0.01280
O7   0.79830   0.11130   0.75000   1.00000   0.00940
H   0.74600   0.07000   0.75000   1.00000   0.05000