data_global
_chemical_name_mineral 'Clinoenstatite'
loop_
_publ_author_name
'Tribaudino M'
'Nestola F'
'Camara F'
'Domeneghetti M C'
_journal_name_full 'American Mineralogist'
_journal_volume 87 
_journal_year 2002
_journal_page_first 648
_journal_page_last 657
_publ_section_title
;
 The high-temperature P2_1/c - C2/c phase transition in Fe-free pyroxene
 (Ca.15Mg1.85Si2O6): Structural and thermodynamic behavior
 Sample: dien2, T = 1000 deg C
;
_database_code_amcsd 0002805
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'O6 Si2 Mg1.85 Ca.15'
_cell_length_a 9.752
_cell_length_b 8.949
_cell_length_c 5.255
_cell_angle_alpha 90
_cell_angle_beta 108.84
_cell_angle_gamma 90
_cell_volume 434.037
_exptl_crystal_density_diffrn      3.109
_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
_atom_site_U_iso_or_equiv
O1A   0.86862   0.33890   0.17197   1.00000   0.02075
O1B   0.37311   0.84175   0.13310   1.00000   0.02136
O2A   0.12226   0.49844   0.33087   1.00000   0.02613
O2B   0.62858   0.98692   0.37344   1.00000   0.03082
O3A   0.10324   0.26674   0.58704   1.00000   0.02842
O3B   0.60230   0.71138   0.48337   1.00000   0.02867
SiA   0.04317   0.34038   0.28182   1.00000   0.01524
SiB   0.54817   0.83878   0.24048   1.00000   0.01576
Mg1   0.25048   0.65186   0.23090   1.00000   0.02196
Mg2   0.25426   0.01793   0.22864   0.85000   0.03481
Ca2   0.25426   0.01793   0.22864   0.15000   0.03481
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
O1A 0.01655 0.02735 0.01874 0.00345 0.00625 0.00100
O1B 0.01986 0.02434 0.02009 0.00202 0.00674 0.00018
O2A 0.02956 0.01942 0.03102 -0.00833 0.01199 -0.00410
O2B 0.03185 0.02848 0.03628 -0.01373 0.01675 -0.00999
O3A 0.02092 0.03935 0.02482 0.00030 0.00715 0.01704
O3B 0.02675 0.03591 0.02514 0.00777 0.01085 0.01352
SiA 0.01501 0.01670 0.01515 -0.00186 0.00645 -0.00167
SiB 0.01547 0.01633 0.01619 -0.00176 0.00609 -0.00152
Mg1 0.02398 0.02230 0.01975 -0.00015 0.00728 0.00060
Mg2 0.03785 0.04023 0.02357 0.00768 0.00606 0.00239
Ca2 0.03785 0.04023 0.02357 0.00768 0.00606 0.00239