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 = 0.047 GPa
;
_database_code_amcsd 0005004
_chemical_compound_source 'Parana, Brazil'
_chemical_formula_sum 'Fe1.008 Mg.871 Ca.121 (Si1.98 Al.02) O6'
_cell_length_a 9.722
_cell_length_b 8.941
_cell_length_c 5.247
_cell_angle_alpha 90
_cell_angle_beta 108.5
_cell_angle_gamma 90
_cell_volume 432.523
_exptl_crystal_density_diffrn      3.601
_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   0.25140   0.65490   0.23310   0.25300   0.01130
MgA   0.25140   0.65490   0.23310   0.74700   0.01130
FeB   0.25640   0.01880   0.23000   0.75500   0.01420
MgB   0.25640   0.01880   0.23000   0.12400   0.01420
CaB   0.25200   0.02700   0.28300   0.12100   0.03000
SiA   0.04320   0.34010   0.27480   0.99000   0.01000
AlA   0.04320   0.34010   0.27480   0.01000   0.01000
SiB   0.54770   0.83770   0.23850   0.99000   0.00830
AlB   0.54770   0.83770   0.23850   0.01000   0.00830
O1A   0.86900   0.33780   0.17000   1.00000   0.01200
O1B   0.37100   0.83790   0.13300   1.00000   0.00900
O2A   0.12300   0.49870   0.33300   1.00000   0.01100
O2B   0.62800   0.98680   0.36700   1.00000   0.02000
O3A   0.10400   0.26210   0.57400   1.00000   0.02000
O3B   0.60600   0.71280   0.48400   1.00000   0.01800