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: dien1 T = 1038 deg C
;
_database_code_amcsd 0002799
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'O6 Si2 Mg1.85 Ca.15'
_cell_length_a 9.773
_cell_length_b 8.962
_cell_length_c 5.271
_cell_angle_alpha 90
_cell_angle_beta 108.99
_cell_angle_gamma 90
_cell_volume 436.538
_exptl_crystal_density_diffrn      3.091
_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   0.86851   0.33792   0.17346   1.00000   0.02453
O1B   0.37326   0.84298   0.13288   1.00000   0.02440
O2A   0.12306   0.49709   0.33023   1.00000   0.03242
O2B   0.62729   0.98937   0.37205   1.00000   0.04033
O3A   0.10337   0.26371   0.58561   1.00000   0.03129
O3B   0.60188   0.71307   0.48527   1.00000   0.03133
SiA   0.04316   0.33983   0.27886   1.00000   0.01932
SiB   0.54744   0.84026   0.24409   1.00000   0.02209
Mg1   0.24987   0.65144   0.23118   1.00000   0.02581
Mg2   0.25375   0.01747   0.23273   0.85000   0.04168
Ca2   0.25375   0.01747   0.23273   0.15000   0.04168
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 0.02270 0.02279 0.02392 0.00603 0.00185 -0.00022
O1B 0.01854 0.03292 0.02364 0.00073 0.00944 0.00263
O2A 0.03611 0.02643 0.03503 -0.01207 0.01199 -0.01426
O2B 0.03885 0.03969 0.04646 -0.01300 0.01940 -0.00072
O3A 0.01962 0.03966 0.03383 -0.00139 0.00765 0.01987
O3B 0.02920 0.03944 0.02786 0.00495 0.01272 0.01246
SiA 0.01836 0.01747 0.02239 -0.00196 0.00700 0.00228
SiB 0.01627 0.02454 0.02556 -0.00322 0.00695 -0.00196
Mg1 0.02716 0.02629 0.02310 -0.00454 0.00695 0.00247
Mg2 0.03847 0.04574 0.03479 0.00308 0.00362 0.00580
Ca2 0.03847 0.04574 0.03479 0.00308 0.00362 0.00580