data_global
_chemical_name_mineral 'Omphacite'
loop_
_publ_author_name
'Pavese A'
'Bocchio R'
'Ivaldi G'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 64 
_journal_year 2000
_journal_page_first 983
_journal_page_last 993
_publ_section_title
;
 In situ high temperature single crystal X-ray diffraction study of a natural omphacite
 Note: structure at room temperature (T=298K), after being heated to 1073K
;
_database_code_amcsd 0014549
_chemical_compound_source 'Gorduno, Lepontine Alps, Switzerland'
_chemical_formula_sum '(Ca.5 Na.5) Mg.46 Al.51 Fe.06 Si1.97 O6'
_cell_length_a 9.563
_cell_length_b 8.776
_cell_length_c 5.254
_cell_angle_alpha 90
_cell_angle_beta 106.90
_cell_angle_gamma 90
_cell_volume 421.899
_exptl_crystal_density_diffrn      3.324
_symmetry_space_group_name_H-M 'P 1 2/n 1'
loop_
_space_group_symop_operation_xyz
  'x,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
CaM2   0.75000   0.05220   0.25000   0.31000   0.01030
NaM2   0.75000   0.05220   0.25000   0.69000   0.01030
CaM21   0.75000   0.45010   0.75000   0.69000   0.01140
NaM21   0.75000   0.45010   0.75000   0.31000   0.01140
MgM1   0.75000   0.65870   0.25000   0.46000   0.00690
AlM1   0.75000   0.65870   0.25000   0.48000   0.00690
FeM1   0.75000   0.65870   0.25000   0.06000   0.00690
MgM11   0.75000   0.84716   0.75000   0.46000   0.00390
AlM11   0.75000   0.84716   0.75000   0.48000   0.00390
FeM11   0.75000   0.84716   0.75000   0.06000   0.00390
SiT1   0.03924   0.84712   0.22690   0.98500   0.00480
AlT1   0.03924   0.84712   0.22690   0.01500   0.00480
SiT2   0.03737   0.66177   0.73020   0.98500   0.00470
AlT2   0.03737   0.66177   0.73020   0.01500   0.00470
O11   0.86280   0.83790   0.12150   1.00000   0.00790
O12   0.86100   0.67700   0.64650   1.00000   0.00790
O21   0.11420   0.00970   0.30860   1.00000   0.00860
O22   0.10640   0.49700   0.80490   1.00000   0.00950
O31   0.10600   0.76600   0.00390   1.00000   0.00730
O32   0.09840   0.73990   0.49760   1.00000   0.00740