data_global
_chemical_name_mineral 'Rappoldite'
loop_
_publ_author_name
'Effenberger H'
'Krause W'
'Bernhardt H J'
'Martin M'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 64
_journal_year 2000
_journal_page_first 1109
_journal_page_last 1126
_publ_section_title
;
 On the symmetry of tsumcorite group minerals based on the new species
 rappoldite and zincgartrellite
;
_database_code_amcsd 14555
_chemical_compound_source 'Rappold mine, near Schneeberg, Saxony, Germany'
_chemical_formula_sum 'Pb (Co Ni.64 Zn.36) As2 (O10 H4)'
_cell_length_a 5.595
_cell_length_b 5.572
_cell_length_c 7.593
_cell_angle_alpha 70.19
_cell_angle_beta 70.41
_cell_angle_gamma 69.23
_cell_volume 201.911
_exptl_crystal_density_diffrn  5.273
_symmetry_space_group_name_H-M 'P -1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
PbMe1   0.0  0.0  0.0  1.0  0.034
CoMe2a   0.0  0.5  0.5  0.5  0.021
NiMe2a   0.0  0.5  0.5  0.32  0.021
ZnMe2a   0.0  0.5  0.5  0.18  0.021
CoMe2b   0.5  0.0  0.5  0.5  0.0201
NiMe2b   0.5  0.0  0.5  0.32  0.0201
ZnMe2b   0.5  0.0  0.5  0.18  0.0201
As   0.4241  0.422  0.7751  1.0  0.0203
Wat1   0.1575  0.1556  0.4045  1.0  0.033
O2   0.3119  0.3126  0.6446  1.0  0.023
O3a   0.2472  0.6843  0.2611  1.0  0.03
O3b   0.682  0.2456  0.2608  1.0  0.027
O4   0.2838  0.2803  0.0056  1.0  0.054
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
PbMe1   0.0426  0.03  0.0257  -0.0031  -0.0084  -0.0099
CoMe2a   0.0243  0.0169  0.0245  0.0  -0.0089  -0.0112
NiMe2a   0.0243  0.0169  0.0245  0.0  -0.0089  -0.0112
ZnMe2a   0.0243  0.0169  0.0245  0.0  -0.0089  -0.0112
CoMe2b   0.021  0.0163  0.025  0.0004  -0.0086  -0.0103
NiMe2b   0.021  0.0163  0.025  0.0004  -0.0086  -0.0103
ZnMe2b   0.021  0.0163  0.025  0.0004  -0.0086  -0.0103
As   0.0252  0.0184  0.023  -0.005  -0.0087  -0.01
Wat1   0.022  0.024  0.065  0.004  -0.027  -0.018
O2   0.024  0.018  0.035  -0.004  -0.014  -0.012
O3a   0.027  0.031  0.04  -0.015  -0.019  0.0
O3b   0.031  0.016  0.039  -0.009  0.003  -0.021
O4   0.071  0.079  0.021  -0.04  -0.002  -0.01