data_global
_chemical_name_mineral 'Malachite'
loop_
_publ_author_name
'Zigan F'
'Joswig W'
'Schuster H U'
'Mason S A'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 145 
_journal_year 1977
_journal_page_first 412
_journal_page_last 426
_publ_section_title
;
 Verfeinerung der Struktur von Malachit, Cu2(OH)2CO3, durch Neutronenbeugung
;
_database_code_amcsd 0010795
_chemical_formula_sum 'Cu2 O5 C H2'
_cell_length_a 9.502
_cell_length_b 11.974
_cell_length_c 3.240
_cell_angle_alpha 90
_cell_angle_beta 98.75
_cell_angle_gamma 90
_cell_volume 364.347
_exptl_crystal_density_diffrn      4.031
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1   0.49814   0.28793   0.89250
Cu2   0.23242   0.39331   0.38800
O1   0.13150   0.13646   0.34170
O2   0.33325   0.23591   0.45000
O3   0.33412   0.05622   0.63080
O4   0.09403   0.35155   0.91910
O5   0.37725   0.41615   0.85980
C1   0.26622   0.14075   0.47270
H1   0.01670   0.40480   0.84440
H2   0.41050   0.49180   0.82960
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
Cu1 0.00650 0.00680 0.01050 0.00130 -0.00190 -0.00050
Cu2 0.00680 0.00660 0.00940 0.00050 -0.00230 -0.00120
O1 0.00730 0.00910 0.01680 -0.00080 -0.00310 0.00210
O2 0.00810 0.00650 0.01450 -0.00130 -0.00210 0.00050
O3 0.00880 0.00710 0.01760 -0.00050 -0.00350 0.00170
O4 0.00700 0.00660 0.01220 -0.00130 -0.00250 -0.00070
O5 0.00770 0.00640 0.01370 0.00080 -0.00290 -0.00050
C1 0.00620 0.00600 0.00890 -0.00090 -0.00120 -0.00030
H1 0.01980 0.01960 0.03050 0.00570 -0.00140 0.00130
H2 0.02880 0.01400 0.03880 -0.00590 -0.00160 -0.00010