data_9004404
_publ_section_title
;
 The crystal structure of clinoatacamite, a new polymorph of Cu2(OH)3Cl
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              73
_journal_page_last               78
_journal_volume                  34
_journal_year                    1996
_chemical_formula_sum            'Cl Cu2 O3'
_chemical_name_mineral           Clinoatacamite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.55
_cell_angle_gamma                90
_cell_length_a                   6.144
_cell_length_b                   6.805
_cell_length_c                   9.112
_cell_volume                     375.692
_exptl_crystal_density_diffrn    3.722
_[local]_cod_chemical_formula_sum_orig 'Cu2 O3 Cl'
_cod_database_code               9004404
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu1 0.00000 0.50000 0.50000 0.01440
Cu2 0.00000 0.00000 0.00000 0.01680
Cu3 0.25860 0.23840 0.74850 0.01550
O1 0.29980 0.29620 0.54700 0.02200
O2 0.41900 -0.01410 0.77270 0.02200
O3 0.25960 0.67920 0.53720 0.01900
Cl 0.11160 -0.00380 0.30680 0.01870
