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 = 1.715 GPa
;
_database_code_amcsd 0004559
_chemical_formula_sum 'Fe.967 Mg.923 Ca.01 Mn.016 Al.236 Si1.848 O6'
_cell_length_a 18.2192
_cell_length_b 8.8111
_cell_length_c 5.1965
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 834.200
_exptl_crystal_density_diffrn      3.694
_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   0.37964   0.48030   0.35880   0.81800   0.01090
MgM2   0.37964   0.48030   0.35880   0.15600   0.01090
CaM2   0.37964   0.48030   0.35880   0.01000   0.01090
MnM2   0.37964   0.48030   0.35880   0.01600   0.01090
Fe2+M1   0.37578   0.65520   0.86640   0.08100   0.01030
MgM1   0.37578   0.65520   0.86640   0.76700   0.01030
AlM1   0.37578   0.65520   0.86640   0.08400   0.01030
Fe3+M1   0.37578   0.65520   0.86640   0.06800   0.01030
SiTA   0.27127   0.34100   0.04480   1.00000   0.00640
SiTB   0.47318   0.33650   0.80370   0.84800   0.00660
AlTB   0.47318   0.33650   0.80370   0.15200   0.00660
O1A   0.18320   0.33700   0.03700   1.00000   0.00900
O2A   0.31070   0.50280   0.04520   1.00000   0.01000
O3A   0.30260   0.23250  -0.18500   1.00000   0.00900
O1B   0.56240   0.33520   0.80720   1.00000   0.00800
O2B   0.43370   0.48680   0.69260   1.00000   0.01200
O3B   0.44600   0.30430   0.10320   1.00000   0.01000