data_2100245 _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 ; 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 _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' 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 10.1822(12) _cell_length_b 9.1912(7) _cell_length_c 5.1995(6) _cell_angle_alpha 90 _cell_angle_beta 105.636(12) _cell_angle_gamma 90 _cell_volume 468.60(9) _cell_formula_units_Z 4 _cell_measurement_temperature 150.0(10) _exptl_crystal_density_diffrn 4.887 _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 0.28369(6) 0.45272(7) 0.81034(14) 0.00973(13) Uani d . 1 . . Ca Cu 0.22723(4) 0.66177(4) 0.25661(8) 0.00880(10) Uani d . 1 . . Cu GeA 0.04923(3) 0.34921(4) 0.20908(7) 0.00786(9) Uani d . 1 . . Ge GeB 0.49129(3) 0.35094(4) 0.40383(7) 0.00822(9) Uani d . 1 . . Ge O1A -0.1271(2) 0.3617(3) 0.1151(5) 0.0099(4) Uani d . 1 . . O O1B 0.6586(2) 0.3198(3) 0.3780(5) 0.0089(4) Uani d . 1 . . O O2A 0.1462(3) 0.4887(3) 0.3772(5) 0.0121(4) Uani d . 1 . . O O2B 0.4325(3) 0.5225(3) 0.2624(5) 0.0112(4) Uani d . 1 . . O O3A 0.1030(2) 0.1940(3) 0.4185(5) 0.0102(4) Uani d . 1 . . O O3B 0.3992(2) 0.2511(3) 0.5906(5) 0.0101(4) 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 0.0090(3) 0.0100(3) 0.0095(3) -0.0001(2) 0.0013(2) 0.0005(2) Cu 0.00836(17) 0.00903(17) 0.00795(18) -0.00077(13) 0.00040(13) -0.00003(14) GeA 0.00674(15) 0.00861(15) 0.00763(16) -0.00042(10) 0.00091(11) -0.00036(11) GeB 0.00737(15) 0.00818(15) 0.00895(16) 0.00010(10) 0.00192(11) 0.00042(11) O1A 0.0074(9) 0.0117(10) 0.0098(11) 0.0000(8) 0.0010(8) -0.0006(8) O1B 0.0062(9) 0.0107(10) 0.0095(10) 0.0011(7) 0.0017(7) 0.0002(8) O2A 0.0122(10) 0.0102(10) 0.0119(11) -0.0024(8) -0.0001(8) -0.0010(9) O2B 0.0139(10) 0.0089(10) 0.0100(11) 0.0006(8) 0.0017(8) 0.0000(8) O3A 0.0108(10) 0.0106(10) 0.0100(11) 0.0024(8) 0.0042(8) 0.0020(8) O3B 0.0094(10) 0.0112(10) 0.0096(11) -0.0018(8) 0.0026(8) 0.0017(8) 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 . 2.333(3) ? Ca O1A 3_566 2.436(2) ? Ca O1B 3_666 2.447(3) ? Ca O3A 4_566 2.465(2) ? Ca O3B 4_566 2.468(3) ? Ca O2B 1_556 2.512(3) ? Ca O3B . 2.617(3) ? Ca O2B 3_666 3.022(3) ? Ca Cu 1_556 3.1820(8) ? Ca GeB 3_666 3.3350(8) ? Ca GeB 1_556 3.3690(9) ? Ca Cu . 3.3792(8) ? Cu O1A 3_565 1.939(3) ? Cu O1B 3_666 1.949(2) ? Cu O2A . 1.970(3) ? Cu O1B 2_655 2.095(2) ? Cu O1A 2 2.286(2) ? Cu GeB 3_666 2.9356(7) ? Cu Ca 1_554 3.1820(8) ? Cu Ca 4_575 3.5885(8) ? GeA O2A . 1.708(2) ? GeA O1A . 1.733(2) ? GeA O3A 4_565 1.785(3) ? GeA O3A . 1.789(2) ? GeA Ca 4_565 3.6056(8) ? GeA Ca 1_554 3.6838(8) ? GeB O1B . 1.768(2) ? GeB O2B . 1.774(2) ? GeB O3B . 1.776(2) ? GeB O3B 4_565 1.894(2) ? GeB O2B 3_666 2.060(3) ? GeB GeB 3_666 2.9059(7) ? GeB Cu 3_666 2.9356(7) ? GeB Ca 3_666 3.3350(8) ? GeB Ca 1_554 3.3690(9) ? GeB Ca 4_565 3.4555(8) ? O1A Cu 3_565 1.939(3) ? O1A Cu 2_545 2.286(2) ? O1A Ca 3_566 2.436(2) ? O1B Cu 3_666 1.949(2) ? O1B Cu 2_645 2.095(2) ? O1B Ca 3_666 2.447(3) ? O2B GeB 3_666 2.060(3) ? O2B Ca 1_554 2.512(3) ? O2B Ca 3_666 3.022(3) ? O3A GeA 4_566 1.785(3) ? O3A Ca 4_565 2.465(2) ? O3B GeB 4_566 1.894(2) ? O3B Ca 4_565 2.468(3) ?