data_global
_chemical_name_mineral 'Clinoenstatite'
loop_
_publ_author_name
'Angel R J'
'Gasparik T'
'Finger L W'
_journal_name_full 'American Mineralogist'
_journal_volume 74 
_journal_year 1989
_journal_page_first 599
_journal_page_last 603
_publ_section_title
;
 Crystal structure of a Cr-bearing pyroxene
 Sample: Mg1.4Cr.6Si2O6
;
_database_code_amcsd 0001244
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Mg.712 Cr.306 Si.982 O3'
_cell_length_a 9.713
_cell_length_b 8.910
_cell_length_c 5.238
_cell_angle_alpha 90
_cell_angle_beta 109.41
_cell_angle_gamma 90
_cell_volume 427.547
_exptl_crystal_density_diffrn      3.380
_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
Mg1   0.25060   0.65370   0.22530   0.94600
Cr1   0.25060   0.65370   0.22530   0.05400
Mg2   0.25280   0.01620   0.22090   0.47900
Cr2   0.25280   0.01620   0.22090   0.52100
SiA   0.04560   0.33870   0.28910   0.98300
CrA   0.04560   0.33870   0.28910   0.01700
SiB   0.54930   0.83810   0.24370   0.98100
CrB   0.54930   0.83810   0.24370   0.01900
O1A   0.86940   0.33470   0.17480   1.00000
O2A   0.12260   0.49840   0.32690   1.00000
O3A   0.10920   0.27530   0.60550   1.00000
O1B   0.37260   0.83990   0.13360   1.00000
O2B   0.63210   0.98710   0.38200   1.00000
O3B   0.60210   0.70660   0.48340   1.00000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mg1 0.00808 0.00845 0.00420 0.00041 0.00092 0.00178
Cr1 0.00808 0.00845 0.00420 0.00041 0.00092 0.00178
Mg2 0.00808 0.00764 0.00544 0.00207 0.00069 0.00045
Cr2 0.00808 0.00764 0.00544 0.00207 0.00069 0.00045
SiA 0.00850 0.00804 0.00495 -0.00124 0.00252 0.00022
CrA 0.00850 0.00804 0.00495 -0.00124 0.00252 0.00022
SiB 0.00510 0.00684 0.00532 0.00083 0.00046 0.00045
CrB 0.00510 0.00684 0.00532 0.00083 0.00046 0.00045
O1A 0.00850 0.01207 0.00618 0.00331 0.00092 0.00223
O2A 0.01020 0.00442 0.00742 -0.00289 0.00367 -0.00223
O3A 0.00893 0.00804 0.00247 -0.00289 -0.00046 0.00268
O1B 0.00383 0.00925 0.00371 -0.00248 0.00000 0.00000
O2B 0.01446 0.00684 0.00989 -0.00414 0.00780 -0.00223
O3B 0.00553 0.01005 0.00371 0.00000 -0.00344 0.00290