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 = 0 GPa, in air
;
_database_code_amcsd 0004556
_chemical_formula_sum 'Fe.967 Mg.923 Ca.01 Mn.016 Al.236 Si1.848 O6'
_cell_length_a 18.2889
_cell_length_b 8.8662
_cell_length_c 5.2175
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 846.034
_exptl_crystal_density_diffrn      3.643
_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   0.37965   0.48140   0.36168   0.81800   0.00840
MgM2   0.37965   0.48140   0.36168   0.15600   0.00840
CaM2   0.37965   0.48140   0.36168   0.01000   0.00840
MnM2   0.37965   0.48140   0.36168   0.01600   0.00840
Fe2+M1   0.37580   0.65423   0.86900   0.08100   0.00740
MgM1   0.37580   0.65423   0.86900   0.76700   0.00740
AlM1   0.37580   0.65423   0.86900   0.08400   0.00740
Fe3+M1   0.37580   0.65423   0.86900   0.06800   0.00740
SiTA   0.27129   0.34091   0.04820   1.00000   0.00560
SiTB   0.47336   0.33616   0.80120   0.84800   0.00600
AlTB   0.47336   0.33616   0.80120   0.15200   0.00600
O1A   0.18322   0.33750   0.04120   1.00000   0.00810
O2A   0.31104   0.50170   0.05060   1.00000   0.00920
O3A   0.30213   0.23140  -0.18000   1.00000   0.00900
O1B   0.56311   0.33550   0.80310   1.00000   0.00820
O2B   0.43341   0.48550   0.69530   1.00000   0.00960
O3B   0.44655   0.30270   0.10380   1.00000   0.01010