data_global
_chemical_name_mineral 'Painite'
loop_
_publ_author_name
'Moore P B'
'Araki T'
_journal_name_full 'American Mineralogist'
_journal_volume 61
_journal_year 1976
_journal_page_first 88
_journal_page_last 94
_publ_section_title
;
 Painite, CaZrB[Al9O18]: Its crystal structure and relation to jeremejevite,
 B5[X3Al6(OH)3O15], and fluoborite, B3[Mg9(F,OH)9O9]
;
_database_code_amcsd 495
_chemical_formula_sum 'Zr Ca Al9 B O18'
_cell_length_a 8.715
_cell_length_b 8.715
_cell_length_c 8.472
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_cell_volume 557.252
_exptl_crystal_density_diffrn  4.011
_symmetry_space_group_name_H-M 'P 63'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x-y,x,1/2+z'
  '-y,x-y,z'
  '-x,-y,1/2+z'
  '-x+y,-x,z'
  'y,-x+y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zr   0.666667  0.333333  0.25  0.00722
Ca   0.0  0.0  0.4929  0.01558
Al1   0.3329  0.3373  0.749  0.00773
Al2   0.3425  0.3625  0.0791  0.00798
Al3   0.3437  0.3596  0.4224  0.00684
B   0.333333  0.666667  0.2495  0.01064
O1   0.3992  0.5518  0.2495  0.01026
O2   0.4052  0.5237  0.5919  0.00874
O3   0.406  0.5235  0.907  0.00684
O4   0.3281  0.2186  0.2503  0.00874
O5   0.3019  0.1935  0.5807  0.00735
O6   0.2983  0.1912  0.9165  0.00925