data_global
_chemical_name_mineral 'Pellyite'
loop_
_publ_author_name
'Meagher E P'
_journal_name_full 'American Mineralogist'
_journal_volume 61
_journal_year 1976
_journal_page_first 67
_journal_page_last 73
_publ_section_title
;
 The atomic arrangement of pellyite: Ba2Ca(Fe,Mg)2Si6O17
;
_database_code_amcsd 493
_chemical_formula_sum 'Ba2 (Fe1.48 Mg.22 Mn.18 Zn.12) Al.2 Si5.8 Ca O17'
_cell_length_a 15.677
_cell_length_b 7.15
_cell_length_c 14.209
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 1592.695
_exptl_crystal_density_diffrn  3.59
_symmetry_space_group_name_H-M 'C m c m'
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'
  '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
Ba   0.1374  0.3326  0.25  1.0
Fe   0.2922  0.0  0.0  0.74
Mg   0.2922  0.0  0.0  0.11
Mn   0.2922  0.0  0.0  0.09
Zn   0.2922  0.0  0.0  0.06
Al1   0.3477  0.2982  0.1413  0.05
Si1   0.3477  0.2982  0.1413  0.95
Si2   0.0  0.0612  0.108  1.0
Ca   0.5  0.0  0.0  1.0
O1   0.0  0.0  0.0  1.0
O2   0.3853  0.1303  0.0798  1.0
O3   0.0867  -0.0264  0.1521  1.0
O4   0.2559  0.369  0.1079  1.0
O5   0.333  0.2189  0.25  1.0
O6   0.0  0.2804  0.1286  1.0
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
Ba   0.00959  0.01243  0.01411  -0.00307  0.0  0.0
Fe   0.00685  0.01145  0.0043  0.0  0.0  0.00201
Mg   0.00685  0.01145  0.0043  0.0  0.0  0.00201
Mn   0.00685  0.01145  0.0043  0.0  0.0  0.00201
Zn   0.00685  0.01145  0.0043  0.0  0.0  0.00201
Al1   0.01058  0.00609  0.00593  -0.00068  0.00293  0.00057
Si1   0.01058  0.00609  0.00593  -0.00068  0.00293  0.00057
Si2   0.00759  0.00684  0.00583  0.0  0.0  -0.00036
Ca   0.00946  0.01049  0.0088  0.0  0.0  -0.01647
O1   0.0513  0.04307  0.00378  0.0  0.0  0.00077
O2   0.01407  0.01559  0.01759  0.00426  0.00474  -0.00422
O3   0.03312  0.01717  0.02393  0.01028  -0.01512  -0.00803
O4   0.02291  0.026  0.01718  0.00522  0.00226  0.01024
O5   0.02328  0.01204  0.01718  -0.0017  0.0  0.0
O6   0.01619  0.00427  0.02015  0.0  0.0  0.00355