data_global
_chemical_name_mineral 'Orthopyroxene'
loop_
_publ_author_name
'Nestola F'
'Ballaran T B'
'Balic-Zunic T'
'Secco L'
'Dal Negro A'
_journal_name_full 'American Mineralogist'
_journal_volume 93 
_journal_year 2008
_journal_page_first 644
_journal_page_last 652
_publ_section_title
;
 The high-pressure behavior of an Al- and Fe-rich natural orthopyroxene
 Sample: P = 9.562 GPa
;
_database_code_amcsd 0004562
_chemical_formula_sum 'Fe.967 Mg.923 Ca.01 Mn.016 Al.236 Si1.848 O6'
_cell_length_a 17.9770
_cell_length_b 8.6100
_cell_length_c 5.1227
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 792.902
_exptl_crystal_density_diffrn      3.887
_symmetry_space_group_name_H-M 'P b c a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-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
Fe2+M2   0.37946   0.47720   0.35360   0.81800   0.00850
MgM2   0.37946   0.47720   0.35360   0.15600   0.00850
CaM2   0.37946   0.47720   0.35360   0.01000   0.00850
MnM2   0.37946   0.47720   0.35360   0.01600   0.00850
Fe2+M1   0.37620   0.65790   0.85980   0.08100   0.00950
MgM1   0.37620   0.65790   0.85980   0.76700   0.00950
AlM1   0.37620   0.65790   0.85980   0.08400   0.00950
Fe3+M1   0.37620   0.65790   0.85980   0.06800   0.00950
SiTA   0.27090   0.34310   0.03370   1.00000   0.00580
SiTB   0.47280   0.33750   0.80590   0.84800   0.00640
AlTB   0.47280   0.33750   0.80590   0.15200   0.00640
O1A   0.18190   0.33760   0.03120   1.00000   0.00600
O2A   0.30880   0.50930   0.03680   1.00000   0.01000
O3A   0.30370   0.23360  -0.19700   1.00000   0.00900
O1B   0.56270   0.33520   0.81180   1.00000   0.00800
O2B   0.43470   0.48980   0.68760   1.00000   0.01100
O3B   0.44470   0.30720   0.11070   1.00000   0.00800