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 = 8.033 GPa
;
_database_code_amcsd 0004561
_chemical_formula_sum 'Fe.967 Mg.923 Ca.01 Mn.016 Al.236 Si1.848 O6'
_cell_length_a 18.0221
_cell_length_b 8.6456
_cell_length_c 5.1327
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 799.736
_exptl_crystal_density_diffrn      3.853
_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   0.37954   0.47770   0.35440   0.81800   0.00890
MgM2   0.37954   0.47770   0.35440   0.15600   0.00890
CaM2   0.37954   0.47770   0.35440   0.01000   0.00890
MnM2   0.37954   0.47770   0.35440   0.01600   0.00890
Fe2+M1   0.37601   0.65720   0.86120   0.08100   0.00940
MgM1   0.37601   0.65720   0.86120   0.76700   0.00940
AlM1   0.37601   0.65720   0.86120   0.08400   0.00940
Fe3+M1   0.37601   0.65720   0.86120   0.06800   0.00940
SiTA   0.27097   0.34300   0.03500   1.00000   0.00560
SiTB   0.47284   0.33740   0.80570   0.84800   0.00630
AlTB   0.47284   0.33740   0.80570   0.15200   0.00630
O1A   0.18210   0.33760   0.02860   1.00000   0.00800
O2A   0.30900   0.50850   0.03900   1.00000   0.01000
O3A   0.30370   0.23280  -0.19500   1.00000   0.00800
O1B   0.56250   0.33550   0.81180   1.00000   0.00900
O2B   0.43440   0.48970   0.68860   1.00000   0.01100
O3B   0.44470   0.30660   0.10900   1.00000   0.00900