data_global
_chemical_name_mineral 'Zanazziite'
loop_
_publ_author_name
'Fanfani L'
'Nunzi A'
'Zananni P F'
'Zanzari A R'
_journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_volume 22 
_journal_year 1975
_journal_page_first 266
_journal_page_last 277
_publ_section_title
;
 The crystal structure of roscherite
;
_database_code_amcsd 0015658
_chemical_compound_source 'Lavra da Ilha, Taquaral, Minas Gerais, Brazil'
_chemical_formula_sum 'Ca (Mg1.4 Fe.6) Al.67 Be2 P3 O17 H7'
_cell_length_a 15.874
_cell_length_b 11.854
_cell_length_c 6.605
_cell_angle_alpha 90
_cell_angle_beta 95.43
_cell_angle_gamma 90
_cell_volume 1237.288
_exptl_crystal_density_diffrn      2.768
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca   0.00000   0.25990   0.25000   1.00000
Mg   0.17140   0.16300  -0.00430   0.70000
Fe   0.17140   0.16300  -0.00430   0.30000
Al   0.00000   0.00000   0.00000   0.67000
Be   0.33220   0.17720   0.30240   1.00000
P1   0.18740   0.11660   0.47770   1.00000
P2   0.00000   0.27270   0.75000   1.00000
O1   0.14310   0.00230   0.50120   1.00000
O2   0.28160   0.09890   0.45080   1.00000
O3   0.14420   0.18240   0.29730   1.00000
O4   0.18050   0.18490   0.67540   1.00000
O5   0.04100   0.20060   0.92330   1.00000
O6   0.06610   0.34960   0.66000   1.00000
O-H7   0.29990   0.16360   0.06440   1.00000
O-H8   0.00000   0.04280   0.75000   1.00000
Wat9   0.09350   0.42050   0.22000   1.00000
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
Ca 0.00873 0.02755 0.02271 0.00000 0.00763 0.00000
Mg 0.00683 0.02214 0.01757 -0.00123 0.00395 -0.00138
Fe 0.00683 0.02214 0.01757 -0.00123 0.00395 -0.00138
Al 0.00810 0.03168 0.03152 0.01898 0.00679 -0.01587
Be 0.00772 0.02477 0.01890 -0.00123 0.00669 -0.00166
P1 0.00544 0.01936 0.01520 -0.00104 0.00437 -0.00075
P2 0.00569 0.02278 0.01531 0.00000 0.00268 0.00000
O1 0.01809 0.02335 0.02151 -0.00607 0.00416 0.00008
O2 0.00810 0.02734 0.02263 0.00152 0.00748 0.02369
O3 0.00860 0.02484 0.01932 -0.00104 0.00200 0.00134
O4 0.01189 0.02385 0.01881 0.00152 0.00458 -0.00261
O5 0.01569 0.03068 0.01779 0.00683 0.00274 0.00166
O6 0.00746 0.02798 0.03060 0.00057 0.00779 0.00095
O-H7 0.00936 0.02435 0.01708 0.00009 0.00416 -0.00245
O-H8 0.00898 0.03097 0.10032 0.00000 -0.00016 0.00000
Wat9 0.01543 0.02655 0.02725 0.00076 0.00469 0.00024