data_2100255
_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  10.2170(12)
_cell_length_b  9.2515(7)
_cell_length_c  5.2446(6)
_cell_angle_alpha  90
_cell_angle_beta  105.964(12)
_cell_angle_gamma  90
_cell_volume  476.61(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  646(2)
_exptl_crystal_density_diffrn  4.805
_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 0.2800(2) 0.4521(2) 0.8015(4) 0.0168(4) Uani d . 1 . . Ca
  Cu 0.22967(11) 0.66017(13) 0.2548(2) 0.0126(3) Uani d . 1 . . Cu
  GeA 0.04796(9) 0.34941(11) 0.21112(19) 0.0089(2) Uani d . 1 . . Ge
  GeB 0.48868(9) 0.34967(11) 0.3851(2) 0.0129(3) Uani d . 1 . . Ge
  O1A -0.1274(6) 0.3595(8) 0.1154(13) 0.0140(14) Uani d . 1 . . O
  O1B 0.6574(6) 0.3206(6) 0.3824(13) 0.0106(13) Uani d . 1 . . O
  O2A 0.1427(8) 0.4920(7) 0.3743(16) 0.0210(18) Uani d . 1 . . O
  O2B 0.4301(8) 0.5180(7) 0.2543(16) 0.0229(17) Uani d . 1 . . O
  O3A 0.1039(7) 0.1973(7) 0.4294(15) 0.0162(16) Uani d . 1 . . O
  O3B 0.3999(7) 0.2542(8) 0.5773(15) 0.0161(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 0.0187(9) 0.0144(8) 0.0166(10) 0.0017(8) 0.0037(8) 0.0028(8)
  Cu 0.0138(5) 0.0108(5) 0.0106(6) -0.0032(5) -0.0010(4) -0.0002(4)
  GeA 0.0076(4) 0.0081(4) 0.0098(5) -0.0010(4) 0.0003(3) -0.0009(4)
  GeB 0.0098(5) 0.0091(5) 0.0210(5) 0.0020(4) 0.0059(4) 0.0043(4)
  O1A 0.012(3) 0.015(3) 0.014(3) 0.004(3) 0.002(3) -0.002(3)
  O1B 0.013(3) 0.007(3) 0.010(3) 0.001(2) 0.001(3) 0.000(2)
  O2A 0.030(4) 0.012(3) 0.019(4) -0.014(3) 0.001(3) -0.001(3)
  O2B 0.034(4) 0.012(3) 0.021(4) 0.004(3) 0.005(3) 0.002(3)
  O3A 0.012(3) 0.020(4) 0.017(4) 0.004(2) 0.005(3) 0.004(3)
  O3B 0.014(3) 0.021(4) 0.016(4) -0.007(3) 0.008(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 . 2.323(8) ?
  Ca O1A 3_566 2.456(7) ?
  Ca O1B 3_666 2.469(7) ?
  Ca O3B 4_566 2.502(7) ?
  Ca O3A 4_566 2.502(7) ?
  Ca O2B 1_556 2.522(8) ?
  Ca O3B . 2.651(8) ?
  Ca O2B 3_666 3.068(9) ?
  Ca Cu 1_556 3.208(3) ?
  Ca GeB 3_666 3.343(2) ?
  Ca GeB 1_556 3.350(2) ?
  Ca Cu . 3.373(2) ?
  Cu O1B 3_666 1.943(6) ?
  Cu O1A 3_565 1.944(6) ?
  Cu O2A . 1.978(7) ?
  Cu O1B 2_655 2.123(7) ?
  Cu O1A 2 2.312(7) ?
  Cu O2B . 2.434(8) ?
  Cu GeB 3_666 2.9777(15) ?
  Cu Ca 1_554 3.208(3) ?
  Cu Ca 4_575 3.622(2) ?
  GeA O2A . 1.718(7) ?
  GeA O1A . 1.725(6) ?
  GeA O3A 4_565 1.778(8) ?
  GeA O3A . 1.805(7) ?
  GeA Ca 4_565 3.607(2) ?
  GeB O2B . 1.740(7) ?
  GeB O1B . 1.749(7) ?
  GeB O3B . 1.767(7) ?
  GeB O3B 4_565 1.883(7) ?
  GeB O2B 3_666 2.214(8) ?
  GeB Cu 3_666 2.9777(15) ?
  GeB Ca 3_666 3.343(2) ?
  GeB Ca 1_554 3.350(2) ?
  GeB Ca 4_565 3.467(2) ?
  O1A Cu 3_565 1.944(6) ?
  O1A Cu 2_545 2.312(7) ?
  O1A Ca 3_566 2.456(7) ?
  O1B Cu 3_666 1.943(6) ?
  O1B Cu 2_645 2.123(7) ?
  O1B Ca 3_666 2.469(7) ?
  O2B GeB 3_666 2.214(8) ?
  O2B Ca 1_554 2.522(8) ?
  O2B Ca 3_666 3.068(9) ?
  O3A GeA 4_566 1.778(8) ?
  O3A Ca 4_565 2.502(7) ?
  O3B GeB 4_566 1.883(7) ?
  O3B Ca 4_565 2.502(7) ?