data_global
_chemical_name_mineral 'Liebenbergite'
loop_
_publ_author_name
'Bish D L'
_journal_name_full 'American Mineralogist'
_journal_volume 66 
_journal_year 1981
_journal_page_first 770
_journal_page_last 776
_publ_section_title
;
 Cation ordering in synthetic and natural Ni-Mg olivine
 synthetic
;
_database_code_amcsd 0000841
_chemical_formula_sum '(Ni1.16 Mg.84) Si O4'
_cell_length_a 4.7366
_cell_length_b 10.164
_cell_length_c 5.9322
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 285.593
_exptl_crystal_density_diffrn      4.200
_symmetry_space_group_name_H-M 'P b n m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni1   0.00000   0.00000   0.00000   0.83000
Mg1   0.00000   0.00000   0.00000   0.17000
Ni2   0.99090   0.27480   0.25000   0.33000
Mg2   0.99090   0.27480   0.25000   0.67000
Si   0.42630   0.09370   0.25000   1.00000
O1   0.76760   0.09310   0.25000   1.00000
O2   0.21990   0.44560   0.25000   1.00000
O3   0.27520   0.16250   0.03110   1.00000
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
Ni1 0.00602 0.00419 0.00517 0.00000 -0.00043 -0.00061
Mg1 0.00602 0.00419 0.00517 0.00000 -0.00043 -0.00061
Ni2 0.00716 0.00314 0.00588 0.00000 0.00000 0.00000
Mg2 0.00716 0.00314 0.00588 0.00000 0.00000 0.00000
Si 0.00591 0.00262 0.00535 0.00024 0.00000 0.00000
O1 0.00523 0.00576 0.00553 0.00000 0.00000 0.00000
O2 0.00648 0.00314 0.00749 0.00024 0.00000 0.00000
O3 0.00693 0.00523 0.00642 -0.00024 0.00014 0.00122