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 = 1.794 GPa
;
_database_code_amcsd 0005006
_chemical_compound_source 'Parana, Brazil'
_chemical_formula_sum 'Fe1.008 Mg.871 Ca.121 (Si1.98 Al.02) O6'
_cell_length_a 9.659
_cell_length_b 8.877
_cell_length_c 5.218
_cell_angle_alpha 90
_cell_angle_beta 108.09
_cell_angle_gamma 90
_cell_volume 425.291
_exptl_crystal_density_diffrn      3.662
_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   0.25130   0.65590   0.23050   0.25300   0.01080
MgA   0.25130   0.65590   0.23050   0.74700   0.01080
FeB   0.25640   0.02050   0.22720   0.75500   0.01340
MgB   0.25640   0.02050   0.22720   0.12400   0.01340
CaB   0.25000   0.03300   0.27900   0.12100   0.03000
SiA   0.04260   0.34160   0.27360   0.99000   0.00970
AlA   0.04260   0.34160   0.27360   0.01000   0.00970
SiB   0.54920   0.83820   0.23600   0.99000   0.00850
AlB   0.54920   0.83820   0.23600   0.01000   0.00850
O1A   0.86800   0.33800   0.16900   1.00000   0.00900
O1B   0.37300   0.83850   0.13300   1.00000   0.01000
O2A   0.12300   0.50020   0.33300   1.00000   0.01300
O2B   0.62700   0.98940   0.37000   1.00000   0.01500
O3A   0.10200   0.26000   0.57200   1.00000   0.02400
O3B   0.60500   0.70900   0.47500   1.00000   0.02000