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 = 0.0001 GPa
;
_database_code_amcsd 0005003
_chemical_compound_source 'Parana, Brazil'
_chemical_formula_sum 'Fe1.008 Mg.871 Ca.121 (Si1.98 Al.02) O6'
_cell_length_a 9.749
_cell_length_b 8.937
_cell_length_c 5.246
_cell_angle_alpha 90
_cell_angle_beta 108.49
_cell_angle_gamma 90
_cell_volume 433.473
_exptl_crystal_density_diffrn      3.593
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-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
FeA   0.25050   0.65460   0.23220   0.25300   0.01040
MgA   0.25050   0.65460   0.23220   0.74700   0.01040
FeB   0.25580   0.01770   0.22940   0.75500   0.01350
MgB   0.25580   0.01770   0.22940   0.12400   0.01350
CaB   0.24600   0.03900   0.26400   0.12100   0.03000
SiA   0.04280   0.34000   0.27450   0.99000   0.00860
AlA   0.04280   0.34000   0.27450   0.01000   0.00860
SiB   0.54820   0.83830   0.23840   0.99000   0.00890
AlB   0.54820   0.83830   0.23840   0.01000   0.00890
O1A   0.86700   0.33740   0.16800   1.00000   0.00800
O1B   0.37300   0.83730   0.13300   1.00000   0.00900
O2A   0.11800   0.49710   0.33000   1.00000   0.01200
O2B   0.63300   0.98860   0.37200   1.00000   0.01700
O3A   0.10000   0.25990   0.57200   1.00000   0.02000
O3B   0.60700   0.71300   0.48400   1.00000   0.01600