data_global
_chemical_name_mineral 'Pigeonite'
loop_
_publ_author_name
'Alvaro M'
'Nestola F'
'Ballaran T B'
'Camara F'
'Domeneghetti M C'
'Tazzoli V'
_journal_name_full 'American Mineralogist'
_journal_volume 95 
_journal_year 2010
_journal_page_first 300
_journal_page_last 311
_publ_section_title
;
 High-pressure phase transition of a natural pigeonite
 Note: P = 6.409 GPa
;
_database_code_amcsd 0005011
_chemical_compound_source 'Parana, Brazil'
_chemical_formula_sum 'Fe1.008 Mg.871 Ca.121 (Si1.98 Al.02) O6'
_cell_length_a 9.434
_cell_length_b 8.745
_cell_length_c 5.014
_cell_angle_alpha 90
_cell_angle_beta 103.44
_cell_angle_gamma 90
_cell_volume 402.328
_exptl_crystal_density_diffrn      3.871
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-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
FeA   0.00000   0.90720   0.25000   0.25300   0.01080
MgA   0.00000   0.90720   0.25000   0.74700   0.01080
FeB   0.00000   0.27920   0.25000   0.75500   0.01460
MgB   0.00000   0.27920   0.25000   0.12400   0.01460
CaB   0.00000   0.27920   0.25000   0.12100   0.01460
Si   0.29570   0.09120   0.22070   0.99000   0.00840
Al   0.29570   0.09120   0.22070   0.01000   0.00840
O1   0.12090   0.08910   0.14100   1.00000   0.00900
O2   0.37380   0.24080   0.35900   1.00000   0.01200
O3   0.35270   0.05090   0.93900   1.00000   0.01500