data_global
_chemical_name_mineral 'Boracite'
loop_
_publ_author_name
'Sueno S'
'Clark J R'
'Papike J J'
'Konnert J A'
_journal_name_full 'American Mineralogist'
_journal_volume 58 
_journal_year 1973
_journal_page_first 691
_journal_page_last 697
_publ_section_title
;
 Crystal-structure refinement of cubic boracite
 Note: This is a high-temperature phase of boracite
 T = 400 C
;
_database_code_amcsd 0000382
_chemical_compound_source 'Solvayshall, Roschwitz, Germany'
_chemical_formula_sum 'Mg3 B7 O13 Cl'
_cell_length_a 12.0986
_cell_length_b 12.0986
_cell_length_c 12.0986
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1770.946
_exptl_crystal_density_diffrn      2.941
_symmetry_space_group_name_H-M 'F -4 3 c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  '-z,x,-y'
  '-z,1/2+x,1/2-y'
  '1/2-z,x,1/2-y'
  '1/2-z,1/2+x,-y'
  '-y,z,-x'
  '-y,1/2+z,1/2-x'
  '1/2-y,z,1/2-x'
  '1/2-y,1/2+z,-x'
  '-x,y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,y,1/2-z'
  '1/2-x,1/2+y,-z'
  'x,-z,1/2-y'
  'x,1/2-z,-y'
  '1/2+x,-z,-y'
  '1/2+x,1/2-z,1/2-y'
  'z,-y,1/2-x'
  'z,1/2-y,-x'
  '1/2+z,-y,-x'
  '1/2+z,1/2-y,1/2-x'
  'y,-x,1/2-z'
  'y,1/2-x,-z'
  '1/2+y,-x,-z'
  '1/2+y,1/2-x,1/2-z'
  'x,z,1/2+y'
  'x,1/2+z,+y'
  '1/2+x,z,+y'
  '1/2+x,1/2+z,1/2+y'
  'z,y,1/2+x'
  'z,1/2+y,+x'
  '1/2+z,y,+x'
  '1/2+z,1/2+y,1/2+x'
  'y,x,1/2+z'
  'y,1/2+x,+z'
  '1/2+y,x,+z'
  '1/2+y,1/2+x,1/2+z'
  '-z,-x,y'
  '-z,1/2-x,1/2+y'
  '1/2-z,-x,1/2+y'
  '1/2-z,1/2-x,y'
  '-y,-z,x'
  '-y,1/2-z,1/2+x'
  '1/2-y,-z,1/2+x'
  '1/2-y,1/2-z,x'
  '-x,-y,z'
  '-x,1/2-y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/2-x,1/2-y,z'
  'z,-x,-y'
  'z,1/2-x,1/2-y'
  '1/2+z,-x,1/2-y'
  '1/2+z,1/2-x,-y'
  'y,-z,-x'
  'y,1/2-z,1/2-x'
  '1/2+y,-z,1/2-x'
  '1/2+y,1/2-z,-x'
  'x,-y,-z'
  'x,1/2-y,1/2-z'
  '1/2+x,-y,1/2-z'
  '1/2+x,1/2-y,-z'
  '-x,z,1/2-y'
  '-x,1/2+z,-y'
  '1/2-x,z,-y'
  '1/2-x,1/2+z,1/2-y'
  '-z,y,1/2-x'
  '-z,1/2+y,-x'
  '1/2-z,y,-x'
  '1/2-z,1/2+y,1/2-x'
  '-y,x,1/2-z'
  '-y,1/2+x,-z'
  '1/2-y,x,-z'
  '1/2-y,1/2+x,1/2-z'
  '-x,-z,1/2+y'
  '-x,1/2-z,+y'
  '1/2-x,-z,+y'
  '1/2-x,1/2-z,1/2+y'
  '-z,-y,1/2+x'
  '-z,1/2-y,+x'
  '1/2-z,-y,+x'
  '1/2-z,1/2-y,1/2+x'
  '-y,-x,1/2+z'
  '-y,1/2-x,+z'
  '1/2-y,-x,+z'
  '1/2-y,1/2-x,1/2+z'
  'z,x,y'
  'z,1/2+x,1/2+y'
  '1/2+z,x,1/2+y'
  '1/2+z,1/2+x,y'
  'y,z,x'
  'y,1/2+z,1/2+x'
  '1/2+y,z,1/2+x'
  '1/2+y,1/2+z,x'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mg   0.00000   0.25000   0.25000
B1   0.25000   0.00000   0.00000
B2   0.08080   0.08080   0.08080
O1   0.00000   0.00000   0.00000
O2   0.09870   0.02140   0.18210
Cl   0.25000   0.25000   0.25000
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
Mg 0.08231 0.01112 0.01112 0.00000 0.00000 0.00000
B1 0.00519 0.00816 0.00816 0.00000 0.00000 0.00000
B2 0.01409 0.01409 0.01409 0.00742 0.00742 0.00742
O1 0.01335 0.01335 0.01335 0.00000 0.00000 0.00000
O2 0.00816 0.01186 0.00816 0.00371 0.00222 0.00297
Cl 0.04004 0.04004 0.04004 0.00000 0.00000 0.00000