#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100250.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_2100250
_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  10.1957(12)
_cell_length_b  9.2123(7)
_cell_length_c  5.2142(6)
_cell_angle_alpha  90
_cell_angle_beta  105.702(12)
_cell_angle_gamma  90
_cell_volume  471.47(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  361(2)
_exptl_crystal_density_diffrn  4.858
_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 0.28273(15) 0.45246(16) 0.8078(3) 0.0090(3) Uani d . 1 . . Ca
  Cu 0.22776(9) 0.66124(10) 0.25611(17) 0.0077(2) Uani d D 1 . . Cu
  GeA 0.04904(7) 0.34912(8) 0.20980(15) 0.0054(2) Uani d . 1 . . Ge
  GeB 0.49081(7) 0.35070(8) 0.39921(16) 0.0066(2) Uani d . 1 . . Ge
  O1A -0.1265(5) 0.3612(6) 0.1156(11) 0.0095(10) Uani d . 1 . . O
  O1B 0.6585(4) 0.3202(5) 0.3794(4) 0.0072(10) Uani d . 1 . . O
  O2A 0.1454(5) 0.4892(4) 0.3758(10) 0.0117(12) Uani d D 1 . . O
  O2B 0.4321(3) 0.5218(5) 0.2606(11) 0.0110(11) Uani d D 1 . . O
  O3A 0.1038(5) 0.1951(5) 0.4218(11) 0.0090(11) Uani d . 1 . . O
  O3B 0.4004(5) 0.2521(6) 0.5889(11) 0.0093(11) 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 0.0106(7) 0.0083(6) 0.0076(7) -0.0001(6) 0.0019(6) 0.0011(6)
  Cu 0.0090(4) 0.0075(4) 0.0055(5) -0.0016(3) -0.0003(3) 0.0002(3)
  GeA 0.0049(3) 0.0059(3) 0.0046(4) -0.0009(3) 0.0001(3) -0.0002(3)
  GeB 0.0065(4) 0.0052(4) 0.0086(4) 0.0007(3) 0.0030(3) 0.0014(3)
  O1A 0.005(2) 0.014(3) 0.009(3) 0.003(2) 0.001(2) -0.002(2)
  O1B 0.006(2) 0.008(2) 0.007(3) 0.0006(17) 0.001(2) -0.0026(18)
  O2A 0.015(3) 0.010(3) 0.008(3) -0.0069(19) -0.001(2) -0.002(2)
  O2B 0.019(3) 0.006(2) 0.007(3) 0.001(2) 0.002(2) 0.0016(19)
  O3A 0.011(3) 0.010(3) 0.006(3) 0.0042(18) 0.004(2) 0.0030(19)
  O3B 0.008(2) 0.012(3) 0.008(3) -0.0016(19) 0.002(2) 0.002(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(5) ?
  Ca O1A 3_566 2.448(5) ?
  Ca O1B 3_666 2.452(5) ?
  Ca O3A 4_566 2.473(6) ?
  Ca O3B 4_566 2.487(6) ?
  Ca O2B 1_556 2.521(6) ?
  Ca O3B . 2.625(6) ?
  Ca O2B 3_666 3.033(4) ?
  Ca Cu 1_556 3.1917(19) ?
  Ca GeB 3_666 3.3366(18) ?
  Ca GeB 1_556 3.3687(18) ?
  Ca Cu . 3.3786(18) ?
  Cu O1A 3_565 1.945(5) ?
  Cu O1B 3_666 1.9475(11) ?
  Cu O2A . 1.9726(10) ?
  Cu O1B 2_655 2.105(5) ?
  Cu O1A 2 2.298(6) ?
  Cu GeB 3_666 2.9469(12) ?
  Cu Ca 1_554 3.1917(19) ?
  Cu Ca 4_575 3.6012(17) ?
  GeA O2A . 1.709(4) ?
  GeA O1A . 1.726(5) ?
  GeA O3A 4_565 1.785(6) ?
  GeA O3A . 1.792(5) ?
  GeA Ca 4_565 3.6052(17) ?
  GeB O1B . 1.763(5) ?
  GeB O2B . 1.770(4) ?
  GeB O3B . 1.774(6) ?
  GeB O3B 4_565 1.886(5) ?
  GeB O2B 3_666 2.095(5) ?
  GeB GeB 3_666 2.9325(16) ?
  GeB Cu 3_666 2.9469(12) ?
  GeB Ca 3_666 3.3366(18) ?
  GeB Ca 1_554 3.3687(18) ?
  GeB Ca 4_565 3.4614(17) ?
  O1A Cu 3_565 1.945(5) ?
  O1A Cu 2_545 2.298(6) ?
  O1A Ca 3_566 2.448(5) ?
  O1B Cu 3_666 1.9475(11) ?
  O1B Cu 2_645 2.105(5) ?
  O1B Ca 3_666 2.452(5) ?
  O2B GeB 3_666 2.095(5) ?
  O2B Ca 1_554 2.521(6) ?
  O2B Ca 3_666 3.033(4) ?
  O3A GeA 4_566 1.785(6) ?
  O3A Ca 4_565 2.473(6) ?
  O3B GeB 4_566 1.886(5) ?
  O3B Ca 4_565 2.487(6) ?