data_2100249
_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  10.1944(12)
_cell_length_b  9.2078(7)
_cell_length_c  5.2103(6)
_cell_angle_alpha  90
_cell_angle_beta  105.699(12)
_cell_angle_gamma  90
_cell_volume  470.84(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  328(2)
_exptl_crystal_density_diffrn  4.864
_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 0.28283(13) 0.45246(14) 0.8085(3) 0.0082(3) Uani d . 1 . . Ca
  Cu 0.22765(8) 0.66139(8) 0.25626(15) 0.0067(2) Uani d D 1 . . Cu
  GeA 0.04901(6) 0.34920(7) 0.20955(13) 0.00466(18) Uani d D 1 . . Ge
  GeB 0.49099(6) 0.35070(7) 0.40044(14) 0.00576(18) Uani d . 1 . . Ge
  O1A -0.1266(4) 0.3613(3) 0.1153(9) 0.0097(10) Uani d . 1 . . O
  O1B 0.6584(4) 0.3200(5) 0.3790(4) 0.0061(9) Uani d . 1 . . O
  O2A 0.1456(5) 0.4892(5) 0.3766(11) 0.0115(11) Uani d . 1 . . O
  O2B 0.4321(3) 0.5219(4) 0.2611(10) 0.0093(10) Uani d D 1 . . O
  O3A 0.1034(4) 0.1948(3) 0.4211(6) 0.0081(10) Uani d D 1 . . O
  O3B 0.4003(5) 0.2521(5) 0.5894(10) 0.0087(10) 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 0.0095(6) 0.0080(5) 0.0071(7) 0.0007(5) 0.0019(5) 0.0014(5)
  Cu 0.0078(3) 0.0066(3) 0.0045(4) -0.0017(3) -0.0002(3) -0.0002(3)
  GeA 0.0041(3) 0.0053(3) 0.0038(3) -0.0004(2) 0.0000(2) -0.0002(2)
  GeB 0.0057(3) 0.0047(3) 0.0075(3) 0.0006(2) 0.0028(2) 0.0013(3)
  O1A 0.007(2) 0.013(2) 0.008(2) 0.0010(18) 0.0009(18) -0.0035(19)
  O1B 0.007(2) 0.006(2) 0.005(2) 0.0009(15) 0.0021(18) 0.0006(16)
  O2A 0.018(2) 0.007(2) 0.008(3) -0.0070(17) 0.000(2) -0.0010(18)
  O2B 0.017(2) 0.004(2) 0.006(2) 0.0013(17) 0.002(2) -0.0006(17)
  O3A 0.009(2) 0.011(2) 0.005(2) 0.0022(16) 0.004(2) 0.0017(17)
  O3B 0.010(2) 0.011(2) 0.007(2) -0.0032(17) 0.0043(19) 0.0007(18)
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 . 2.331(5) ?
  Ca O1A 3_566 2.445(5) ?
  Ca O1B 3_666 2.453(5) ?
  Ca O3A 4_566 2.472(3) ?
  Ca O3B 4_566 2.485(5) ?
  Ca O2B 1_556 2.519(5) ?
  Ca O3B . 2.623(5) ?
  Ca O2B 3_666 3.034(3) ?
  Ca Cu 1_556 3.1892(17) ?
  Ca GeB 3_666 3.3384(16) ?
  Ca GeB 1_556 3.3693(16) ?
  Ca Cu . 3.3794(16) ?
  Cu O1A 3_565 1.943(5) ?
  Cu O1B 3_666 1.9481(11) ?
  Cu O2A . 1.973(5) ?
  Cu O1B 2_655 2.103(5) ?
  Cu O1A 2 2.2958(10) ?
  Cu GeB 3_666 2.9432(10) ?
  Cu Ca 1_554 3.1892(17) ?
  Cu Ca 4_575 3.5986(15) ?
  GeA O2A . 1.710(5) ?
  GeA O1A . 1.727(4) ?
  GeA O3A 4_565 1.7838(19) ?
  GeA O3A . 1.7920(18) ?
  GeA Ca 4_565 3.6052(15) ?
  GeB O1B . 1.763(5) ?
  GeB O2B . 1.771(4) ?
  GeB O3B . 1.773(5) ?
  GeB O3B 4_565 1.888(5) ?
  GeB O2B 3_666 2.086(5) ?
  GeB GeB 3_666 2.9269(14) ?
  GeB Cu 3_666 2.9432(10) ?
  GeB Ca 3_666 3.3384(16) ?
  GeB Ca 1_554 3.3693(16) ?
  GeB Ca 4_565 3.4605(15) ?
  O1A Cu 3_565 1.943(5) ?
  O1A Cu 2_545 2.2958(10) ?
  O1A Ca 3_566 2.445(5) ?
  O1B Cu 3_666 1.9481(11) ?
  O1B Cu 2_645 2.103(5) ?
  O1B Ca 3_666 2.453(5) ?
  O2B GeB 3_666 2.086(5) ?
  O2B Ca 1_554 2.519(5) ?
  O2B Ca 3_666 3.034(3) ?
  O3A GeA 4_566 1.7838(19) ?
  O3A Ca 4_565 2.472(3) ?
  O3B GeB 4_566 1.888(5) ?
  O3B Ca 4_565 2.485(5) ?