data_2100254
_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  10.2165(12)
_cell_length_b  9.2483(7)
_cell_length_c  5.2429(6)
_cell_angle_alpha  90
_cell_angle_beta  105.942(12)
_cell_angle_gamma  90
_cell_volume  476.32(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  629(2)
_exptl_crystal_density_diffrn  4.808
_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 0.2804(2) 0.4521(2) 0.8019(4) 0.0177(4) Uani d D 1 . . Ca
  Cu 0.22939(11) 0.66019(12) 0.2549(2) 0.0140(3) Uani d D 1 . . Cu
  GeA 0.04816(8) 0.34923(11) 0.21112(19) 0.0103(2) Uani d D 1 . . Ge
  GeB 0.48893(9) 0.34985(11) 0.3863(2) 0.0139(3) Uani d . 1 . . Ge
  O1A -0.1273(2) 0.3598(2) 0.1155(8) 0.0156(14) Uani d D 1 . . O
  O1B 0.6578(2) 0.3205(2) 0.3822(3) 0.0128(14) Uani d . 1 . . O
  O2A 0.1423(5) 0.4914(5) 0.3732(8) 0.0210(17) Uani d D 1 . . O
  O2B 0.4306(5) 0.5190(7) 0.2560(16) 0.0233(17) Uani d D 1 . . O
  O3A 0.1038(6) 0.1975(7) 0.4284(15) 0.0160(15) Uani d . 1 . . O
  O3B 0.4003(6) 0.2539(8) 0.5785(15) 0.0170(15) 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 0.0207(9) 0.0149(8) 0.0172(10) 0.0004(8) 0.0048(8) 0.0036(8)
  Cu 0.0159(5) 0.0128(5) 0.0112(6) -0.0028(5) 0.0000(4) 0.0003(4)
  GeA 0.0099(4) 0.0095(4) 0.0107(5) -0.0006(4) 0.0016(3) -0.0006(4)
  GeB 0.0119(5) 0.0106(5) 0.0206(5) 0.0016(4) 0.0068(4) 0.0045(4)
  O1A 0.013(3) 0.018(3) 0.015(3) 0.004(3) 0.003(3) 0.000(3)
  O1B 0.017(3) 0.010(3) 0.013(4) 0.002(2) 0.006(3) 0.004(2)
  O2A 0.027(4) 0.012(3) 0.021(4) -0.011(3) 0.002(3) -0.001(3)
  O2B 0.036(4) 0.015(3) 0.019(4) 0.005(3) 0.008(3) 0.004(3)
  O3A 0.015(3) 0.016(3) 0.018(4) 0.005(2) 0.008(3) 0.003(3)
  O3B 0.012(3) 0.023(4) 0.017(4) -0.006(2) 0.007(3) 0.001(3)
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(2) ?
  Ca O1A 3_566 2.4563(19) ?
  Ca O1B 3_666 2.467(2) ?
  Ca O3B 4_566 2.501(7) ?
  Ca O3A 4_566 2.502(7) ?
  Ca O2B 1_556 2.530(8) ?
  Ca O3B . 2.650(8) ?
  Ca O2B 3_666 3.062(5) ?
  Ca Cu 1_556 3.209(3) ?
  Ca GeB 3_666 3.341(2) ?
  Ca GeB 1_556 3.352(2) ?
  Ca Cu . 3.373(2) ?
  Cu O1B 3_666 1.9433(11) ?
  Cu O1A 3_565 1.944(4) ?
  Cu O2A . 1.9787(10) ?
  Cu O1B 2_655 2.1208(10) ?
  Cu O1A 2 2.3120(10) ?
  Cu O2B . 2.4343(11) ?
  Cu GeB 3_666 2.9759(14) ?
  Cu Ca 1_554 3.209(3) ?
  Cu Ca 4_575 3.622(2) ?
  GeA O2A . 1.711(4) ?
  GeA O1A . 1.7266(19) ?
  GeA O3A 4_565 1.781(8) ?
  GeA O3A . 1.799(7) ?
  GeA Ca 4_565 3.605(2) ?
  GeB O2B . 1.745(6) ?
  GeB O1B . 1.753(2) ?
  GeB O3B . 1.768(7) ?
  GeB O3B 4_565 1.882(7) ?
  GeB O2B 3_666 2.195(8) ?
  GeB Cu 3_666 2.9759(14) ?
  GeB Ca 3_666 3.341(2) ?
  GeB Ca 1_554 3.352(2) ?
  GeB Ca 4_565 3.466(2) ?
  O1A Cu 3_565 1.944(4) ?
  O1A Cu 2_545 2.3120(10) ?
  O1A Ca 3_566 2.4563(19) ?
  O1B Cu 3_666 1.9433(11) ?
  O1B Cu 2_645 2.1208(10) ?
  O1B Ca 3_666 2.467(2) ?
  O2B GeB 3_666 2.195(8) ?
  O2B Ca 1_554 2.530(8) ?
  O2B Ca 3_666 3.062(5) ?
  O3A GeA 4_566 1.781(8) ?
  O3A Ca 4_565 2.502(7) ?
  O3B GeB 4_566 1.882(7) ?
  O3B Ca 4_565 2.501(7) ?