data_2100252
_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  10.2130(12)
_cell_length_b  9.2385(7)
_cell_length_c  5.2359(6)
_cell_angle_alpha  90
_cell_angle_beta  105.870(12)
_cell_angle_gamma  90
_cell_volume  475.19(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  570(2)
_exptl_crystal_density_diffrn  4.82
_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 0.28122(16) 0.45209(17) 0.8037(3) 0.0155(4) Uani d D 1 . . Ca
  Cu 0.22867(10) 0.66057(10) 0.25525(19) 0.0127(3) Uani d D 1 . . Cu
  GeA 0.04836(8) 0.34917(9) 0.21064(16) 0.0089(2) Uani d D 1 . . Ge
  GeB 0.48966(8) 0.35011(9) 0.39090(18) 0.0120(2) Uani d D 1 . . Ge
  O1A -0.1271(2) 0.3601(5) 0.1164(11) 0.0141(12) Uani d D 1 . . O
  O1B 0.6581(4) 0.3205(2) 0.3818(9) 0.0112(12) Uani d . 1 . . O
  O2A 0.1434(4) 0.4909(3) 0.3742(5) 0.0185(14) Uani d D 1 . . O
  O2B 0.4310(4) 0.5198(6) 0.2578(14) 0.0194(14) Uani d D 1 . . O
  O3A 0.1033(5) 0.1963(4) 0.4258(8) 0.0146(13) Uani d D 1 . . O
  O3B 0.4003(5) 0.2532(6) 0.5817(10) 0.0138(12) Uani d 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 0.0164(8) 0.0148(7) 0.0144(9) 0.0018(7) 0.0031(7) 0.0022(7)
  Cu 0.0139(5) 0.0120(4) 0.0096(5) -0.0026(4) -0.0010(4) 0.0003(4)
  GeA 0.0079(4) 0.0090(4) 0.0089(4) -0.0010(3) 0.0006(3) -0.0006(3)
  GeB 0.0102(4) 0.0096(4) 0.0171(5) 0.0013(3) 0.0051(3) 0.0031(3)
  O1A 0.010(2) 0.019(3) 0.012(3) 0.001(2) 0.001(2) -0.002(2)
  O1B 0.011(3) 0.010(3) 0.012(3) -0.0002(19) 0.001(2) -0.002(2)
  O2A 0.024(3) 0.012(3) 0.015(3) -0.007(2) -0.004(3) 0.001(2)
  O2B 0.028(3) 0.010(3) 0.020(4) 0.004(2) 0.005(3) 0.004(2)
  O3A 0.017(3) 0.018(3) 0.011(3) 0.005(2) 0.009(3) 0.004(2)
  O3B 0.011(3) 0.018(3) 0.012(3) -0.006(2) 0.004(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 . 2.3315(19) ?
  Ca O1A 3_566 2.4539(19) ?
  Ca O1B 3_666 2.464(2) ?
  Ca O3A 4_566 2.4946(18) ?
  Ca O3B 4_566 2.495(6) ?
  Ca O2B 1_556 2.529(7) ?
  Ca O3B . 2.642(6) ?
  Ca O2B 3_666 3.054(4) ?
  Ca Cu 1_556 3.206(2) ?
  Ca GeB 3_666 3.3402(18) ?
  Ca GeB 1_556 3.3604(19) ?
  Ca Cu . 3.3765(19) ?
  Cu O1B 3_666 1.944(5) ?
  Cu O1A 3_565 1.948(5) ?
  Cu O2A . 1.9749(10) ?
  Cu O1B 2_655 2.1189(10) ?
  Cu O1A 2 2.304(5) ?
  Cu O2B . 2.4382(11) ?
  Cu GeB 3_666 2.9670(13) ?
  Cu Ca 1_554 3.206(2) ?
  Cu Ca 4_575 3.6171(18) ?
  GeA O2A . 1.7132(17) ?
  GeA O1A . 1.7269(19) ?
  GeA O3A 4_565 1.7817(17) ?
  GeA O3A . 1.7981(17) ?
  GeA Ca 4_565 3.6063(17) ?
  GeB O2B . 1.754(5) ?
  GeB O1B . 1.755(3) ?
  GeB O3B . 1.769(2) ?
  GeB O3B 4_565 1.886(5) ?
  GeB O2B 3_666 2.161(7) ?
  GeB Cu 3_666 2.9670(13) ?
  GeB Ca 3_666 3.3402(18) ?
  GeB Ca 1_554 3.3604(19) ?
  GeB Ca 4_565 3.4646(18) ?
  O1A Cu 3_565 1.948(5) ?
  O1A Cu 2_545 2.304(5) ?
  O1A Ca 3_566 2.4539(19) ?
  O1B Cu 3_666 1.944(5) ?
  O1B Cu 2_645 2.1189(10) ?
  O1B Ca 3_666 2.464(2) ?
  O2B GeB 3_666 2.161(7) ?
  O2B Ca 1_554 2.529(7) ?
  O2B Ca 3_666 3.054(4) ?
  O3A GeA 4_566 1.7817(17) ?
  O3A Ca 4_565 2.4946(18) ?
  O3B GeB 4_566 1.886(5) ?
  O3B Ca 4_565 2.495(6) ?