data_global
_chemical_name_mineral 'Zhangpeishanite'
loop_
_publ_author_name
'Sauvage M'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 30 
_journal_year 1974
_journal_page_first 2786
_journal_page_last 2787
_publ_section_title
;
 Refinement of the structures of SrFCl and BaFCl
 Note: matlockite structure
;
_database_code_amcsd 0009521
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ba F Cl'
_cell_length_a 4.3939
_cell_length_b 4.3939
_cell_length_c 7.2248
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 139.485
_exptl_crystal_density_diffrn      4.566
_symmetry_space_group_name_H-M 'P 4/n m m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-y,1/2-x,z'
  '1/2+y,1/2+x,-z'
  '1/2+y,-x,-z'
  '1/2-y,x,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2-y,z'
  'y,x,z'
  '-y,-x,-z'
  '-y,1/2+x,-z'
  'y,1/2-x,z'
  '1/2-x,y,z'
  '1/2+x,-y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba   0.25000   0.25000   0.20490
F   0.75000   0.25000   0.00000
Cl   0.25000   0.25000   0.64720
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
Ba 0.01050 0.01050 0.01110 0.00000 0.00000 0.00000
F 0.01520 0.01520 0.01350 0.00000 0.00000 0.00000
Cl 0.01670 0.01670 0.01450 0.00000 0.00000 0.00000