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 = 25 deg C
;
_database_code_amcsd 0002800
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'O6 Si2 Mg1.85 Ca.15'
_cell_length_a 9.651
_cell_length_b 8.846
_cell_length_c 5.202
_cell_angle_alpha 90
_cell_angle_beta 108.34
_cell_angle_gamma 90
_cell_volume 421.551
_exptl_crystal_density_diffrn      3.201
_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   0.86657   0.33948   0.17890   1.00000   0.00662
O1B   0.37428   0.83968   0.12721   1.00000   0.00668
O2A   0.12121   0.50101   0.32229   1.00000   0.00800
O2B   0.63154   0.98539   0.38134   1.00000   0.01184
O3A   0.10505   0.27466   0.60141   1.00000   0.01017
O3B   0.60473   0.70086   0.46442   1.00000   0.01001
SiA   0.04243   0.34128   0.28683   1.00000   0.00555
SiB   0.55079   0.83814   0.23243   1.00000   0.00561
Mg1   0.25088   0.65386   0.22278   1.00000   0.00694
Mg2   0.25548   0.01774   0.22147   0.85000   0.01290
Ca2   0.25548   0.01774   0.22147   0.15000   0.01290
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 0.00494 0.00690 0.00789 0.00005 0.00181 0.00066
O1B 0.00494 0.00843 0.00658 0.00005 0.00169 0.00046
O2A 0.00980 0.00567 0.00908 -0.00218 0.00377 -0.00030
O2B 0.01156 0.00931 0.01722 -0.00530 0.00822 -0.00598
O3A 0.00700 0.01225 0.01143 0.00084 0.00314 0.00524
O3B 0.00686 0.01411 0.00909 0.00095 0.00255 0.00505
SiA 0.00529 0.00501 0.00701 -0.00049 0.00286 -0.00051
SiB 0.00533 0.00528 0.00662 -0.00079 0.00245 -0.00065
Mg1 0.00693 0.00705 0.00690 -0.00003 0.00227 0.00070
Mg2 0.01046 0.01878 0.00911 0.00380 0.00257 0.00467
Ca2 0.01046 0.01878 0.00911 0.00380 0.00257 0.00467