data_9013927
_publ_section_title
;
 High-pressure polymorphism of the copper(I) halides:
 A neutron-diffraction study to ~10 GPa
 Note: P = 9.24 GPa
 Note: known as CuCl-IV
;
_journal_name_full               'Physical Review B'
_journal_page_first              5868
_journal_page_last               5885
_journal_paper_doi               10.1103/PhysRevB.50.5868
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Cl Cu'
_chemical_name_mineral           Nantokite
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.3104
_cell_length_b                   6.3104
_cell_length_c                   6.3104
_cell_volume                     251.287
_diffrn_ambient_pressure         9.24e+06
_exptl_crystal_density_diffrn    5.234
_[local]_cod_cif_authors_sg_H-M  'P a 3'
_[local]_cod_chemical_formula_sum_orig 'Cu Cl'
_cod_database_code               9013927
loop_
_symmetry_equiv_pos_as_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 0.62940 0.62940 0.62940 0.02558
Cl 0.15400 0.15400 0.15400 0.01102
