#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012432.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2012432
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  i3
_journal_page_last  i5
_publ_section_title
;
Single-crystal refinement of the Ca~3~Mn~2~O~7~ structure
;
loop_
_publ_author_name
  'Guiblin, Nicolas'
  'Grebille, Dominique'
  'Leligny, Henri'
  'Martin, Christine'
_chemical_formula_moiety  'Ca3 Mn2 O7'
_chemical_formula_sum  'Ca3 Mn2 O7'
_chemical_formula_weight  342.1
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'A 21 a m'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1 x,y,z
  2 1/2+x,-y,-z
  3 x,y,-z
  4 1/2+x,-y,z
  5 x,1/2+y,1/2+z
  6 1/2+x,1/2-y,1/2-z
  7 x,1/2+y,1/2-z
  8 1/2+x,1/2-y,1/2+z
_cell_length_a  5.2347(6)
_cell_length_b  5.2421(2)
_cell_length_c  19.4177(19)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  532.83(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  4.266
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  Mn  .3033(7)  .2507(3)  .098160(10)  .0185(4)
  Ca1  .8276(8)  .2505(5)  .0  .0383(10)
  Ca2  .7907(8)  .2457(3)  .18642(2)  .0386(8)
  O1  .3031(7)  .2937(4)  .0  .051(5)
  O2  .0954(9)  .9618(6)  .08924(8)  .024(4)
  O3  .0221(9)  .4649(6)  .10545(9)  .041(5)
  O4  .3101(10)  .2176(4)  .19583(5)  .051(5)
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
_atom_site_aniso_type_symbol
  Mn  .00362(9)  .00376(10)  .00390(6)  .0004(3)  .00067(11)  .0001(2) Mn
  Ca1  .0071(4)  .0078(2)  .00703(14)  -.0025(8)  .0  .0 Ca
  Ca2  .00889(18)  .00776(19)  .00520(8)  -.0017(6)  .00032(16)  .0007(3) Ca
  O1  .0106(10)  .0103(12)  .0045(4)  .0011(16)  .0  .0 O
  O2  .0037(8)  .0049(9)  .0103(6)  -.0017(5)  .0010(6)  -.0019(6) O
  O3  .0066(9)  .0084(11)  .0121(6)  .0028(6)  .0013(8)  -.0007(8) O
  O4  .0093(7)  .0104(11)  .0044(4)  -.0003(12)  .0011(9)  .0007(3) O
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Mn O1 . . 1.9193(4) yes
  Mn O2 . 1_545 1.873(4) yes
  Mn O2 . 4_565 1.900(5) yes
  Mn O3 . . 1.857(5) yes
  Mn O3 . 4_565 1.885(4) yes
  Mn O4 . . 1.9048(10) yes
  Ca1 O1 . . 2.755(5) yes
  Ca1 O1 . 1_655 2.499(5) yes
  Ca1 O1 . 2_555 2.856(3) yes
  Ca1 O1 . 2_565 2.393(3) yes
  Ca1 O2 . 1_645 2.694(4) yes
  Ca1 O2 . 2_565 2.391(3) yes
  Ca1 O2 . 3_645 2.694(4) yes
  Ca1 O2 . 4_565 2.391(3) yes
  Ca1 O3 . 1_655 2.548(3) yes
  Ca1 O3 . 2_565 2.996(4) yes
  Ca1 O3 . 3_655 2.548(3) yes
  Ca1 O3 . 4_565 2.996(4) yes
  Ca2 O2 . 1_645 2.884(4) yes
  Ca2 O2 . 4_565 2.406(3) yes
  Ca2 O3 . 1_655 2.293(4) yes
  Ca2 O3 . 4_565 2.598(4) yes
  Ca2 O4 . . 2.526(4) yes
  Ca2 O4 . 1_655 2.730(4) yes
  Ca2 O4 . 6_555 2.2968(11) yes
  Ca2 O4 . 4_555 2.438(2) yes
  Ca2 O4 . 4_565 2.821(2) yes