data_global
_amcsd_formula_title 'CuBr'
loop_
_publ_author_name
'Hull S'
'Keen D A'
_journal_name_full 'Physical Review'
_journal_volume B50 
_journal_year 1994
_journal_page_first 5868
_journal_page_last 5885
_publ_section_title
;
 High-pressure polymorphism of the copper(I) halides:
 A neutron-diffraction study to ~10 GPa
 Note: P = 5.08 GPa
 Note: known as CuBr-V
;
_database_code_amcsd 0015193
_chemical_formula_sum 'Cu Br'
_cell_length_a 6.7378
_cell_length_b 6.7378
_cell_length_c 6.7378
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 305.882
_exptl_crystal_density_diffrn      6.230
_symmetry_space_group_name_H-M 'P a 3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+z,x,1/2-y'
  'z,1/2-x,1/2+y'
  '1/2-z,1/2+x,y'
  '-z,-x,-y'
  '1/2+y,1/2-z,-x'
  '1/2-y,-z,1/2+x'
  '-y,1/2+z,1/2-x'
  'y,z,x'
  'x,1/2-y,1/2+z'
  '1/2-x,1/2+y,z'
  '1/2+x,y,1/2-z'
  '-x,-y,-z'
  '1/2-z,-x,1/2+y'
  '-z,1/2+x,1/2-y'
  '1/2+z,1/2-x,-y'
  'z,x,y'
  '1/2-y,1/2+z,x'
  '1/2+y,z,1/2-x'
  'y,1/2-z,1/2+x'
  '-y,-z,-x'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
  '1/2-x,-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu   0.62910   0.62910   0.62910   0.02951
Br   0.15250   0.15250   0.15250   0.01431