data_global
_amcsd_formula_title 'Ca5(PO4)3Br'
loop_
_publ_author_name
'Elliott J C'
'Dykes E'
'Mackie P E'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 37 
_journal_year 1981
_journal_page_first 435
_journal_page_last 438
_publ_section_title
;
 Structure of bromapatite and the radius of the bromide ion
;
_database_code_amcsd 0009730
_chemical_formula_sum 'Ca4.922 P2.896 O11.965 Br1.012'
_cell_length_a 9.761
_cell_length_b 9.761
_cell_length_c 6.739
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 556.051
_exptl_crystal_density_diffrn      3.340
_symmetry_space_group_name_H-M 'P 63/m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x-y,x,-z'
  '-x+y,-x,z'
  '-y,x-y,1/2-z'
  'y,-x+y,1/2+z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1   0.33333   0.66667   0.00450   0.98610
Ca2   0.26720   0.01210   0.25000   0.98340
P   0.41240   0.37850   0.25000   0.96540
O1   0.35330   0.49720   0.25000   0.99540
O2   0.59540   0.46420   0.25000   0.99280
O3   0.35720   0.27130   0.06620   1.00000
Br1   0.00000   0.00000   0.00000   0.95220
Br2   0.00000   0.00000   0.10320   0.03000
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
Ca1 0.01050 0.01050 0.00598 0.00543 0.00000 0.00000
Ca2 0.00796 0.01158 0.00736 0.00434 0.00000 0.00000
P 0.00579 0.00543 0.00529 0.00326 0.00000 0.00000
O1 0.01991 0.01412 0.01081 0.01339 0.00000 0.00000
O2 0.00724 0.00796 0.01426 0.00253 0.00000 0.00000
O3 0.02063 0.01158 0.01150 0.00905 -0.00693 -0.00462
Br1 0.01158 0.01158 0.01818 0.00579 0.00000 0.00000
Br2 0.01158 0.01158 0.01818 0.00579 0.00000 0.00000