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#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/02/2100251.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_2100251
_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  10.2047(12)
_cell_length_b  9.2255(7)
_cell_length_c  5.2249(6)
_cell_angle_alpha  90
_cell_angle_beta  105.785(12)
_cell_angle_gamma  90
_cell_volume  473.34(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  470(2)
_exptl_crystal_density_diffrn  4.838
_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 0.28207(16) 0.45236(17) 0.8061(3) 0.0125(3) Uani d D 1 . . Ca
  Cu 0.22814(9) 0.66100(10) 0.25558(18) 0.0102(3) Uani d D 1 . . Cu
  GeA 0.04877(8) 0.34914(9) 0.21022(16) 0.0075(2) Uani d . 1 . . Ge
  GeB 0.49029(8) 0.35038(9) 0.39552(17) 0.0091(2) Uani d . 1 . . Ge
  O1A -0.1266(2) 0.36097(19) 0.1159(3) 0.0111(11) Uani d . 1 . . O
  O1B 0.6583(5) 0.3203(6) 0.3804(11) 0.0079(11) Uani d . 1 . . O
  O2A 0.1447(6) 0.4899(6) 0.3751(13) 0.0155(13) Uani d . 1 . . O
  O2B 0.4315(6) 0.5209(6) 0.2594(7) 0.0144(12) Uani d . 1 . . O
  O3A 0.1038(6) 0.1953(6) 0.4239(12) 0.0114(12) Uani d . 1 . . O
  O3B 0.4003(6) 0.2524(6) 0.5852(12) 0.0128(12) 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 0.0141(7) 0.0114(7) 0.0114(8) 0.0005(6) 0.0024(6) 0.0009(6)
  Cu 0.0114(4) 0.0095(4) 0.0079(5) -0.0025(4) -0.0006(4) -0.0005(4)
  GeA 0.0069(4) 0.0076(4) 0.0071(4) -0.0010(3) 0.0004(3) -0.0002(3)
  GeB 0.0081(4) 0.0070(4) 0.0129(4) 0.0014(3) 0.0039(3) 0.0018(3)
  O1A 0.006(2) 0.018(3) 0.008(3) 0.004(2) 0.001(2) -0.001(2)
  O1B 0.007(2) 0.007(2) 0.009(3) 0.0009(18) 0.001(2) 0.0002(19)
  O2A 0.021(3) 0.011(3) 0.012(3) -0.008(2) 0.000(3) -0.001(2)
  O2B 0.023(3) 0.005(2) 0.014(3) 0.002(2) 0.003(2) 0.003(2)
  O3A 0.015(3) 0.010(3) 0.010(3) 0.0035(19) 0.005(2) 0.005(2)
  O3B 0.012(3) 0.018(3) 0.009(3) -0.004(2) 0.004(2) 0.001(2)
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 . 2.332(6) ?
  Ca O1A 3_566 2.450(2) ?
  Ca O1B 3_666 2.458(6) ?
  Ca O3A 4_566 2.481(6) ?
  Ca O3B 4_566 2.489(6) ?
  Ca O2B 1_556 2.524(2) ?
  Ca O3B . 2.636(7) ?
  Ca O2B 3_666 3.044(7) ?
  Ca Cu 1_556 3.198(2) ?
  Ca GeB 3_666 3.3390(19) ?
  Ca GeB 1_556 3.3651(19) ?
  Ca Cu . 3.379(2) ?
  Cu O1A 3_565 1.9461(11) ?
  Cu O1B 3_666 1.947(5) ?
  Cu O2A . 1.973(6) ?
  Cu O1B 2_655 2.111(6) ?
  Cu O1A 2 2.3036(10) ?
  Cu GeB 3_666 2.9564(12) ?
  Cu Ca 1_554 3.198(2) ?
  Cu Ca 4_575 3.6078(18) ?
  GeA O2A . 1.711(6) ?
  GeA O1A . 1.726(2) ?
  GeA O3A 4_565 1.783(6) ?
  GeA O3A . 1.798(5) ?
  GeA Ca 4_565 3.6064(18) ?
  GeB O1B . 1.759(5) ?
  GeB O2B . 1.763(5) ?
  GeB O3B . 1.771(6) ?
  GeB O3B 4_565 1.887(6) ?
  GeB O2B 3_666 2.125(3) ?
  GeB Cu 3_666 2.9564(12) ?
  GeB Ca 3_666 3.3390(19) ?
  GeB Ca 1_554 3.3651(19) ?
  GeB Ca 4_565 3.4632(18) ?
  O1A Cu 3_565 1.9461(11) ?
  O1A Cu 2_545 2.3036(10) ?
  O1A Ca 3_566 2.450(2) ?
  O1B Cu 3_666 1.947(5) ?
  O1B Cu 2_645 2.111(6) ?
  O1B Ca 3_666 2.458(6) ?
  O2B GeB 3_666 2.125(3) ?
  O2B Ca 1_554 2.524(2) ?
  O2B Ca 3_666 3.044(7) ?
  O3A GeA 4_566 1.783(6) ?
  O3A Ca 4_565 2.481(6) ?
  O3B GeB 4_566 1.887(6) ?
  O3B Ca 4_565 2.489(6) ?
_cod_database_code 2100251