data_global
_chemical_name_mineral 'Machatschkiite'
loop_
_publ_author_name
'Effenberger H'
'Mereiter K'
'Pimminger M'
'Zemann J'
_journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_volume 30 
_journal_year 1982
_journal_page_first 145
_journal_page_last 155
_publ_section_title
;
 Machatschkiite: Crystal structure and revision of the chemical formula
;
_database_code_amcsd 0015688
_chemical_compound_source '"Grube Anton" Heubachtal, Schiltach, Black Forest, Germany'
_chemical_formula_sum 'Ca6 As4 P O35 H33'
_cell_length_a 15.127
_cell_length_b 15.127
_cell_length_c 22.4710
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 4453.061
_exptl_crystal_density_diffrn      2.605
_symmetry_space_group_name_H-M 'R 3 c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,1/2+z'
  '2/3+x,1/3+x-y,5/6+z'
  '1/3+x,2/3+x-y,1/6+z'
  '-y,-x,1/2+z'
  '2/3-y,1/3-x,5/6+z'
  '1/3-y,2/3-x,1/6+z'
  '-x+y,y,1/2+z'
  '2/3-x+y,1/3+y,5/6+z'
  '1/3-x+y,2/3+y,1/6+z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1   0.87110   0.30780   0.66290   0.01621
Ca2   0.51660   0.71410   0.83030   0.01456
As1   0.54940   0.96420   0.87600   0.00988
As2   0.33333   0.66667   0.70530   0.01153
PX   0.33333   0.66667   0.91280   0.00760
O11   0.59110   0.87900   0.87320   0.01773
O12   0.52310   0.98850   0.94430   0.01520
O-H13   0.65800   0.07250   0.85120   0.01773
O14   0.45750   0.93510   0.82640   0.01773
O21   0.33333   0.66667   0.63200   0.03293
O22   0.45370   0.70790   0.73070   0.01267
O31   0.33333   0.66667   0.84310   0.01140
O32   0.42650   0.66140   0.93080   0.01773
Wat1   0.93150   0.48980   0.65480   0.01900
Wat2   0.89630   0.37330   0.76490   0.03166
Wat3   0.96760   0.36900   0.57000   0.01773
Wat4   0.71730   0.21460   0.72190   0.02280
Wat5   0.86830   0.29160   0.88920   0.02406
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
Ca1 0.01765 0.01330 0.01816 0.00817 0.00015 0.00164
Ca2 0.01921 0.01174 0.01484 0.00956 -0.00060 -0.00030
As1 0.00922 0.00904 0.01228 0.00530 0.00015 -0.00164