data_9004694
_publ_section_title
;
 The cuprite-like framework of OCu4 tetrahedra in the crystal structure
 of synthetic melanothallite, Cu2OCl2, and its negative thermal expansion
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1185
_journal_page_last               1190
_journal_paper_doi               10.2113/gscanmin.40.4.1185
_journal_volume                  40
_journal_year                    2002
_chemical_formula_sum            'Cl2 Cu2 O'
_chemical_name_mineral           Melanothallite
_space_group_IT_number           70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.4691
_cell_length_b                   9.5969
_cell_length_c                   9.700
_cell_volume                     695.298
_exptl_crystal_density_diffrn    4.089
_[local]_cod_cif_authors_sg_H-M  'F d d d'
_[local]_cod_chemical_formula_sum_orig 'Cu2 Cl2 O'
_cod_database_code               9004694
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
3/4+x,-y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/2+y,3/4-z
-x,3/4+y,3/4+z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
x,3/4-y,3/4-z
x,1/4-y,1/4-z
1/2+x,3/4-y,1/4-z
1/2+x,1/4-y,3/4-z
3/4+x,3/4+y,-z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
3/4-x,3/4-y,z
3/4-x,1/4-y,1/2+z
1/4-x,3/4-y,1/2+z
1/4-x,1/4-y,z
-x,-y,-z
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
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
Cu 0.01790 0.01300 0.01100 -0.00260 -0.00080 -0.00060
Cl 0.02890 0.02200 0.01310 -0.00870 0.00000 0.00000
O 0.01670 0.01190 0.00940 0.00000 0.00000 0.00000
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 0.50000 0.01400
Cl 0.12500 0.12500 0.32431 0.02130
O 0.12500 0.12500 0.62500 0.01270
