data_global
_chemical_name_mineral 'Ferruccite'
loop_
_publ_author_name
'Brunton G'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 24 
_journal_year 1968
_journal_page_first 1703
_journal_page_last 1704
_publ_section_title
;
 Refinement of the structure of NaBF4
;
_database_code_amcsd 0009350
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Na B F4'
_cell_length_a 6.8368
_cell_length_b 6.2619
_cell_length_c 6.7916
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 290.758
_exptl_crystal_density_diffrn      2.508
_symmetry_space_group_name_H-M 'C m c m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,y,z'
  '1/2-x,1/2+y,z'
  'x,-y,-z'
  '1/2+x,1/2-y,-z'
  'x,y,1/2-z'
  '1/2+x,1/2+y,1/2-z'
  '-x,-y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na   0.00000   0.65520   0.25000
B   0.00000   0.16080   0.25000
F1   0.00000   0.29200   0.08460
F2   0.16440   0.03120   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
Na 0.03220 0.02404 0.02080 0.00000 0.00000 0.00000
B 0.02013 0.01549 0.01776 0.00000 0.00000 0.00000
F1 0.04381 0.02721 0.02033 0.00000 0.00000 62.48079
F2 0.02865 0.03099 0.04697 0.01171 0.00000 0.00000