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 = 3.587 GPa
;
_database_code_amcsd 0005009
_chemical_compound_source 'Parana, Brazil'
_chemical_formula_sum 'Fe1.008 Mg.871 Ca.121 (Si2 Al2) O6'
_cell_length_a 9.518
_cell_length_b 8.804
_cell_length_c 5.056
_cell_angle_alpha 90
_cell_angle_beta 104.04
_cell_angle_gamma 90
_cell_volume 411.018
_exptl_crystal_density_diffrn      4.661
_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   0.90630   0.25000   0.25300   0.00960
MgA   0.00000   0.90630   0.25000   0.74700   0.00960
FeB   0.00000   0.27750   0.25000   0.75500   0.01500
MgB   0.00000   0.27750   0.25000   0.12400   0.01500
CaB   0.00000   0.27750   0.25000   0.12100   0.01500
Si   0.29570   0.09050   0.22400   1.00000   0.00750
Al   0.29570   0.09050   0.22400   1.00000   0.00750
O1   0.12210   0.08950   0.14310   1.00000   0.01000
O2   0.37410   0.24000   0.35980   1.00000   0.01200
O3   0.35210   0.04850   0.94800   1.00000   0.01500