#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100248.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_2100248
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  367
_journal_page_last  380
_publ_section_title
;
Crystal structure of the clinopyroxene-type compound
CaCuGe~2~O~6~ between 15 K and 700 K
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'see paper'
_chemical_formula_moiety  'Ca Cu Ge2 O6'
_chemical_formula_sum  'Ca Cu Ge2 O6'
_chemical_formula_weight  344.8
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  10.1930(12)
_cell_length_b  9.2039(7)
_cell_length_c  5.2078(6)
_cell_angle_alpha  90
_cell_angle_beta  105.688(12)
_cell_angle_gamma  90
_cell_volume  470.37(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  298.0(10)
_exptl_crystal_density_diffrn  4.869
_diffrn_ambient_temperature  100
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Ca 0.28320(7) 0.45269(8) 0.80882(15) 0.01293(14) Uani d . 1 . . Ca
  Cu 0.22733(4) 0.66143(5) 0.25622(9) 0.01126(11) Uani d . 1 . . Cu
  GeA 0.04917(3) 0.34917(4) 0.20951(7) 0.00973(10) Uani d . 1 . . Ge
  GeB 0.49106(4) 0.35081(4) 0.40114(8) 0.01033(10) Uani d . 1 . . Ge
  O1A -0.1270(3) 0.3615(3) 0.1151(5) 0.0125(5) Uani d . 1 . . O
  O1B 0.6584(2) 0.3200(3) 0.3790(5) 0.0116(4) Uani d . 1 . . O
  O2A 0.1460(3) 0.4890(3) 0.3758(6) 0.0152(5) Uani d . 1 . . O
  O2B 0.4321(3) 0.5221(3) 0.2614(6) 0.0141(5) Uani d . 1 . . O
  O3A 0.1030(3) 0.1946(3) 0.4203(5) 0.0125(5) Uani d . 1 . . O
  O3B 0.3998(3) 0.2513(3) 0.5885(5) 0.0123(5) Uani d . 1 . . 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
  Ca 0.0125(3) 0.0131(3) 0.0125(3) 0.0001(2) 0.0020(2) 0.0008(2)
  Cu 0.01125(18) 0.01171(19) 0.00932(19) -0.00110(14) 0.00019(14) -0.00010(15)
  GeA 0.00842(16) 0.01059(16) 0.00942(17) -0.00051(11) 0.00113(12)
  -0.00034(12)
  GeB 0.00952(16) 0.01012(16) 0.01160(18) 0.00040(12) 0.00328(12) 0.00108(12)
  O1A 0.0103(10) 0.0151(12) 0.0106(11) 0.0005(9) 0.0004(8) -0.0015(9)
  O1B 0.0090(10) 0.0131(11) 0.0121(11) 0.0005(8) 0.0017(8) -0.0009(9)
  O2A 0.0161(12) 0.0126(11) 0.0139(12) -0.0053(9) -0.0012(9) -0.0017(10)
  O2B 0.0189(12) 0.0108(11) 0.0120(12) 0.0007(9) 0.0031(9) 0.0002(9)
  O3A 0.0131(11) 0.0139(11) 0.0114(11) 0.0035(9) 0.0052(9) 0.0038(9)
  O3B 0.0117(11) 0.0147(11) 0.0102(12) -0.0025(9) 0.0024(9) 0.0012(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Ca O2A . 2.334(3) ?
  Ca O1A 3_566 2.441(3) ?
  Ca O1B 3_666 2.450(3) ?
  Ca O3B 4_566 2.474(3) ?
  Ca O3A 4_566 2.475(3) ?
  Ca O2B 1_556 2.517(3) ?
  Ca O3B . 2.627(3) ?
  Ca O2B 3_666 3.031(3) ?
  Ca Cu 1_556 3.1877(9) ?
  Ca GeB 3_666 3.3349(8) ?
  Ca GeB 1_556 3.3688(10) ?
  Ca Cu . 3.3780(9) ?
  Cu O1A 3_565 1.939(3) ?
  Cu O1B 3_666 1.949(3) ?
  Cu O2A . 1.968(3) ?
  Cu O1B 2_655 2.104(3) ?
  Cu O1A 2 2.293(3) ?
  Cu GeB 3_666 2.9439(7) ?
  Cu Ca 1_554 3.1877(9) ?
  Cu Ca 4_575 3.5956(9) ?
  GeA O2A . 1.708(3) ?
  GeA O1A . 1.733(3) ?
  GeA O3A 4_565 1.783(3) ?
  GeA O3A . 1.790(3) ?
  GeA Ca 4_565 3.6069(8) ?
  GeB O1B . 1.764(2) ?
  GeB O2B . 1.772(3) ?
  GeB O3B . 1.774(3) ?
  GeB O3B 4_565 1.892(3) ?
  GeB O2B 3_666 2.080(3) ?
  GeB GeB 3_666 2.9212(8) ?
  GeB Cu 3_666 2.9439(7) ?
  GeB Ca 3_666 3.3349(8) ?
  GeB Ca 1_554 3.3688(10) ?
  GeB Ca 4_565 3.4602(8) ?
  O1A Cu 3_565 1.939(3) ?
  O1A Cu 2_545 2.293(3) ?
  O1A Ca 3_566 2.441(3) ?
  O1B Cu 3_666 1.949(3) ?
  O1B Cu 2_645 2.104(3) ?
  O1B Ca 3_666 2.450(3) ?
  O2B GeB 3_666 2.080(3) ?
  O2B Ca 1_554 2.517(3) ?
  O2B Ca 3_666 3.031(3) ?
  O3A GeA 4_566 1.783(3) ?
  O3A Ca 4_565 2.475(3) ?
  O3B GeB 4_566 1.892(3) ?
  O3B Ca 4_565 2.474(3) ?
_cod_database_code 2100248