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 = 3.167 GPa
;
_database_code_amcsd 0005007
_chemical_compound_source 'Parana, Brazil'
_chemical_formula_sum 'Fe1.008 Mg.871 Ca.121 (Si1.98 Al.02) O6'
_cell_length_a 9.621
_cell_length_b 8.827
_cell_length_c 5.199
_cell_angle_alpha 90
_cell_angle_beta 107.82
_cell_angle_gamma 90
_cell_volume 420.340
_exptl_crystal_density_diffrn      3.705
_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   0.25090   0.65650   0.22860   0.25300   0.01030
MgA   0.25090   0.65650   0.22860   0.74700   0.01030
FeB   0.25730   0.02190   0.22450   0.75500   0.01200
MgB   0.25730   0.02190   0.22450   0.12400   0.01200
CaB   0.23800   0.03300   0.25600   0.12100   0.03000
SiA   0.04120   0.34170   0.27320   0.99000   0.00990
AlA   0.04120   0.34170   0.27320   0.01000   0.00990
SiB   0.54990   0.83780   0.23320   0.99000   0.00710
AlB   0.54990   0.83780   0.23320   0.01000   0.00710
O1A   0.86760   0.34000   0.17100   1.00000   0.01000
O1B   0.37420   0.83730   0.13100   1.00000   0.00900
O2A   0.12000   0.50350   0.33000   1.00000   0.00900
O2B   0.62590   0.98760   0.37000   1.00000   0.01500
O3A   0.10400   0.26230   0.57300   1.00000   0.02200
O3B   0.60700   0.70590   0.47000   1.00000   0.01500