data_global
_chemical_name_mineral 'Mixite'
loop_
_publ_author_name
'Mereiter K'
'Preisinger A'
_journal_name_full 'Anzeiger der Osterreichische Akademie der Wissenschaften'
_journal_volume 123 
_journal_year 1986
_journal_page_first 79
_journal_page_last 81
_publ_section_title
;
 Kristallstrukturdaten der wismutminerale atelestit, mixit und pucherit
;
_database_code_amcsd 0012026
_chemical_compound_source 'Tintic, Utah, USA'
_chemical_formula_sum '(Bi.66 Ca.34) Cu6 As3 O21 H12'
_cell_length_a 13.646
_cell_length_b 13.646
_cell_length_c 5.920
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 954.692
_exptl_crystal_density_diffrn      3.846
_symmetry_space_group_name_H-M 'P 63/m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x-y,x,-z'
  '-x+y,-x,z'
  '-y,x-y,1/2-z'
  'y,-x+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_occupancy
_atom_site_U_iso_or_equiv
Bi   0.66667   0.33333   0.75000   0.66000   0.01393
Ca   0.66667   0.33333   0.75000   0.34000   0.01393
Cu   0.41380   0.09820   0.49750   1.00000   0.01267
As   0.65540   0.14860   0.25000   1.00000   0.00887
O1   0.80000   0.21400   0.25000   1.00000   0.01267
O2   0.61200   0.00800   0.25000   1.00000   0.01393
O3   0.60500   0.17670   0.48300   1.00000   0.01393
O-H4   0.36900  -0.00700   0.25000   1.00000   0.01393
O-H5   0.43800   0.19500   0.75000   1.00000   0.02153
Wat6   0.11200  -0.04700   0.75000   1.00000   0.27863