data_global
_chemical_name_mineral 'Liebenbergite'
loop_
_publ_author_name
'Bostrom D'
_journal_name_full 'American Mineralogist'
_journal_volume 72 
_journal_year 1987
_journal_page_first 965
_journal_page_last 972
_publ_section_title
;
 Single-crystal X-ray diffraction studies of synthetic Ni-Mg olivine solid
 solutions
 Sample: XNi2+ = .51
;
_database_code_amcsd 0001121
_chemical_formula_sum '(Mg.98 Ni1.02) Si O4'
_cell_length_a 4.739
_cell_length_b 10.183
_cell_length_c 5.943
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 286.793
_exptl_crystal_density_diffrn      4.071
_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
Mg1   0.00000   0.00000   0.00000   0.21600
Ni1   0.00000   0.00000   0.00000   0.78400
Mg2   0.99060   0.27520   0.25000   0.76400
Ni2   0.99060   0.27520   0.25000   0.23600
Si   0.42560   0.09360   0.25000   1.00000
O1   0.76690   0.09320   0.25000   1.00000
O2   0.21880   0.44550   0.25000   1.00000
O3   0.27560   0.16270   0.03170   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
Mg1 0.02924 0.05411 0.04706 -0.00024 -0.00471 -0.00674
Ni1 0.02924 0.05411 0.04706 -0.00024 -0.00471 -0.00674
Mg2 0.04312 0.04728 0.05976 0.00244 0.00000 0.00000
Ni2 0.04312 0.04728 0.05976 0.00244 0.00000 0.00000
Si 0.02150 0.04623 0.04777 0.00122 0.00000 0.00000
O1 0.03049 0.05516 0.06620 -0.00049 0.00000 0.00000
O2 0.04016 0.04308 0.07247 0.00293 0.00000 0.00000
O3 0.04653 0.06409 0.06084 0.00391 -0.00200 0.01410