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 = 9.405 GPa
;
_database_code_amcsd 0005013
_chemical_compound_source 'Parana, Brazil'
_chemical_formula_sum 'Fe1.008 Mg.871 Ca.121 (Si1.98 Al.02) O6'
_cell_length_a 9.366
_cell_length_b 8.682
_cell_length_c 4.974
_cell_angle_alpha 90
_cell_angle_beta 103.09
_cell_angle_gamma 90
_cell_volume 393.954
_exptl_crystal_density_diffrn      3.953
_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   0.90800   0.25000   0.25300   0.01100
MgA   0.00000   0.90800   0.25000   0.74700   0.01100
FeB   0.00000   0.28050   0.25000   0.75500   0.01400
MgB   0.00000   0.28050   0.25000   0.12400   0.01400
CaB   0.00000   0.28050   0.25000   0.12100   0.01400
Si   0.29540   0.09110   0.21880   0.99000   0.00830
Al   0.29540   0.09110   0.21880   0.01000   0.00830
O1   0.12170   0.08900   0.13900   1.00000   0.00700
O2   0.37320   0.24280   0.36100   1.00000   0.01000
O3   0.35200   0.05230   0.93500   1.00000   0.01300