data_global
_amcsd_formula_title 'CaMg2Al6O12'
loop_
_publ_author_name
'Miura H'
'Hamada Y'
'Suzuki T'
'Akaogi M'
'Miyajima N'
'Fujino K'
_journal_name_full 'American Mineralogist'
_journal_volume 85 
_journal_year 2000
_journal_page_first 1799
_journal_page_last 1803
_publ_section_title
;
 Crystal structure of MaMg2Al6O12, a new Al-rich high pressure form
;
_database_code_amcsd 0002595
_chemical_formula_sum 'Ca.5 Mg Al3 O6'
_cell_length_a 8.7616
_cell_length_b 8.7616
_cell_length_c 2.7850
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 185.150
_exptl_crystal_density_diffrn      3.969
_symmetry_space_group_name_H-M 'P 63/m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x-y,x,-z'
  '-x+y,-x,z'
  '-y,x-y,1/2-z'
  'y,-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
Ca   0.00000   0.00000   0.25000   0.50000   0.03673
Mg   0.66667   0.33333   0.25000   1.00000   0.02280
Al  -0.01000   0.34200   0.25000   1.00000   0.01900
O1   0.13400   0.60100   0.25000   1.00000 ?
O2   0.30600   0.19700   0.25000   1.00000   0.00633