data_global
_chemical_name_mineral 'Marshite'
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 = 5.55 GPa
 Note: known as CuI-V
;
_database_code_amcsd 0015183
_chemical_formula_sum 'Cu I'
_cell_length_a 4.0229
_cell_length_b 4.0229
_cell_length_c 5.6506
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 91.448
_exptl_crystal_density_diffrn      6.917
_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   0.01672
I   0.00000   0.50000   0.29130   0.00950