data_2100189
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  129
_journal_page_last  132
loop_
_publ_author_name
  "Caspi, El'ad N."
  'Pokroy, Boaz'
  'Lee, Peter L.'
  'Quintana, John P.'
  'Zolotoyabko, Emil'
_chemical_formula_sum  "C Ca O3"
_chemical_formula_weight  100.09
_symmetry_cell_setting  trigonal
_symmetry_space_group_name_H-M  "R -3 c"
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1 +x,+y,+z
  2 -y,x-y,+z
  3 y-x,-x,+z
  4 y-x,+y,+z+1/2
  5 -y,-x,+z+1/2
  6 +x,x-y,+z+1/2
  -1 -x,-y,-z
  -2 +y,y-x,-z
  -3 x-y,+x,-z
  -4 x-y,-y,-z+1/2
  -5 +y,+x,-z+1/2
  -6 -x,y-x,-z+1/2
  101 +x+1/3,+y+2/3,+z+2/3
  102 -y+1/3,x-y+2/3,+z+2/3
  103 y-x+1/3,-x+2/3,+z+2/3
  104 y-x+1/3,+y+2/3,+z+1/6
  105 -y+1/3,-x+2/3,+z+1/6
  106 +x+1/3,x-y+2/3,+z+1/6
  -101 -x+2/3,-y+1/3,-z+1/3
  -102 +y+2/3,y-x+1/3,-z+1/3
  -103 x-y+2/3,+x+1/3,-z+1/3
  -104 x-y+2/3,-y+1/3,-z+5/6
  -105 +y+2/3,+x+1/3,-z+5/6
  -106 -x+2/3,y-x+1/3,-z+5/6
  201 +x+2/3,+y+1/3,+z+1/3
  202 -y+2/3,x-y+1/3,+z+1/3
  203 y-x+2/3,-x+1/3,+z+1/3
  204 y-x+2/3,+y+1/3,+z+5/6
  205 -y+2/3,-x+1/3,+z+5/6
  206 +x+2/3,x-y+1/3,+z+5/6
  -201 -x+1/3,-y+2/3,-z+2/3
  -202 +y+1/3,y-x+2/3,-z+2/3
  -203 x-y+1/3,+x+2/3,-z+2/3
  -204 x-y+1/3,-y+2/3,-z+1/6
  -205 +y+1/3,+x+2/3,-z+1/6
  -206 -x+1/3,y-x+2/3,-z+1/6
_cell_length_a  4.9870(6)
_cell_length_b  4.987
_cell_length_c  17.058(2)
_cell_angle_alpha  90.0
_cell_angle_beta  90.0
_cell_angle_gamma  120.0
_cell_volume  367.41(4)
_cell_formula_units_Z  6
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
  Ca1 0.0 0.0 0.0 0.01057 Uani 1.0 Ca
  C1 0.0 0.0 0.25 0.00997 Uani 1.0 C
  O1 0.2465(7) 0.0 0.25 0.01767 Uani 1.0 O
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
  Ca1 0.0108 0.0108 0.0101 0.0054 0.0 0.0
  C1 0.0094 0.0094 0.0111 0.0047 0.0 0.0
  O1 0.0123 0.0234 0.021 0.0117 -0.0039 -0.0078