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 = 4.85 GPa
 Note: known as CuBr-IV
;
_database_code_amcsd 0015191
_chemical_formula_sum 'Cu Br'
_cell_length_a 3.9411
_cell_length_b 3.9411
_cell_length_c 5.0054
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 77.745
_exptl_crystal_density_diffrn      6.128
_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'
  'y,x,-z'
  'y,-x,-z'
  '1/2-y,1/2+x,z'
  'x,-y,z'
  '1/2-x,1/2+y,-z'
  '1/2+x,1/2+y,-z'
  '-x,-y,z'
  '1/2+y,1/2+x,z'
  '-y,-x,-z'
  '-y,x,-z'
  '1/2+y,1/2-x,z'
  '-x,y,z'
  '1/2+x,1/2-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
_atom_site_U_iso_or_equiv
Cu   0.00000   0.00000   0.00000   0.03306
Br   0.00000   0.50000   0.29310   0.01279