#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101167.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_1101167
_journal_name_full               'Acta Crystallographica section C'
_journal_volume                  58
_journal_year  2002
_journal_page_first  3
_journal_page_last  5
loop_
_publ_author_name
 'Nicolas Guiblin'
 'Dominique Grebille'
 'Henri Leligny'
 'Christine Martin'
_cell_length_a  5.2347
_cell_length_b  5.2421
_cell_length_c  19.4177
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  532.8376
_cell_measurement_temperature  298
_cell_formula_units_Z  4
_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
_chemical_formula_sum  'Ca3 Mn2 O7'
_chemical_formula_weight  342.1
_exptl_crystal_density_diffrn  4.266
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
Mn  Mn  0.3033(7)  0.2507(3)  0.098160(10)  0.0185(4)  8 1
Ca1 Ca  0.8276(8)  0.2505(5)  0  0.0383(10)  4 1
Ca2 Ca  0.7907(8)  0.2457(3)  0.18642(2)  0.0386(8)  8 1
O1  O  0.3031(7)  0.2937(4)  0  0.051(5)  4 1
O2  O  0.0954(9)  0.9618(6)  0.08924(8)  0.024(4)  8 1
O3  O  0.0221(9)  0.4649(6)  0.10545(9)  0.041(5)  8 1
O4  O  0.3101(10)  0.2176(4)  0.19583(5)  0.051(5)  8 1
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_adp_type
_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
Mn  Mn Uani  0.00362(9)  0.00376(10)  0.00390(6)  0.0004(3)
  0.00067(11)  0.0001(2)
Ca1 Ca Uani  0.0071(4)  0.0078(2)  0.00703(14)  -0.0025(8)
  0  0
Ca2 Ca Uani  0.00889(18)  0.00776(19)  0.00520(8)  -0.0017(6)
  0.00032(16)  0.0007(3)
O1  O  Uani  0.0106(10)  0.0103(12)  0.0045(4)  0.0011(16)
  0  0
O2  O  Uani  0.0037(8)  0.0049(9)  0.0103(6)  -0.0017(5)
  0.0010(6)  -0.0019(6)
O3  O  Uani  0.0066(9)  0.0084(11)  0.0121(6)  0.0028(6)
  0.0013(8)  -0.0007(8)
O4  O  Uani  0.0093(7)  0.0104(11)  0.0044(4)  -0.0003(12)
  0.0011(9)  0.0007(3)
_cod_database_code 1101167