data_2002493
_chemical_name_systematic
;
Barium calcium samarium iron oxide (5/1/2/4/15)
;
_chemical_formula_structural       'Ba5 Ca Sm2 Fe4 O15'
_chemical_formula_sum              'Ba5 Ca Fe4 O15 Sm2'
_publ_section_title
;
Zur Kristallchemie von Oxometallaten der Zusammensetzung Ba6 Nd2 Al4
O15: neue Ergebnisse an Ba4.5 Ca1.5 Nd2 Fe4 O5 und Ba5 Ca Sm2 Fe4
O15
;
loop_
_publ_author_name
  'Rueter, I'
  'Mueller-Buschbaum, Hk'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_volume                    162
_journal_year                      1990
_journal_page_first                175
_journal_page_last                 180
_cell_length_a                     11.655(1)
_cell_length_b                     11.655(1)
_cell_length_c                     6.987(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       822.0
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number        186
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Ca2+   2.000
  Sm3+   3.000
  Fe3+   3.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ba1   Ba2+   2 a 0. 0. 0. 0.65  0 d
  Ca1   Ca2+   2 a 0. 0. 0. 0.35  0 d
  Ba2   Ba2+   6 c 0.1718(1) 0.8282(1) 0.1694(9) 1.  0 d
  Ba3   Ba2+   2 b 0.3333 0.6667 0.487(1) 1.  0 d
  Ba4   Ba2+   6 c 0.4783(1) 0.5217(1) 0.8386(8) 0.116  0 d
  Ca2   Ca2+   6 c 0.4783(1) 0.5217(1) 0.8386(8) 0.216  0 d
  Sm1   Sm3+   6 c 0.4783(1) 0.5217(1) 0.8386(1) 0.667  0 d
  Fe1   Fe3+   2 b 0.3333 0.6667 0.027(2) 1.  0 d
  Fe2   Fe3+   6 c 0.1780(2) 0.8220(2) 0.664(1) 1.  0 d
  O1    O2-   12 d 0.669(2) 0.066(2) 0.026(3) 1.  0 d
  O2    O2-    6 c 0.248(1) 0.752(1) 0.843(5) 1.  0 d
  O3    O2-    6 c 0.419(1) 0.581(1) 0.170(5) 1.  0 d
  O4    O2-    6 c 0.904(2) 0.096(2) 0.252(5) 1.  0 d
_refine_ls_R_factor_all            0.045