data_2-N76-1
_audit_creation_date              2016-12-02
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'CMMA'
_symmetry_Int_Tables_number       67
_symmetry_cell_setting            orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y+1/2,z
  -x,y+1/2,-z
  x,-y,-z
  -x,-y,-z
  x,y+1/2,-z
  x,-y+1/2,z
  -x,y,z
  x+1/2,y+1/2,z
  -x+1/2,-y,z
  -x+1/2,y,-z
  x+1/2,-y+1/2,-z
  -x+1/2,-y+1/2,-z
  x+1/2,y,-z
  x+1/2,-y,z
  -x+1/2,y+1/2,z
_cell_length_a                    13.9007
_cell_length_b                    18.5280
_cell_length_c                    10.6669
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Ge1    Ge    0.38563   0.37236   0.41088   0.03800  Uiso   1.00
O5     O     0.36270   0.32384   0.53889   0.03800  Uiso   1.00
O6     O     0.36246   0.32362   0.28340   0.03800  Uiso   1.00
O7     O     0.31822   0.44676   0.41111   0.03800  Uiso   1.00
Ge2    Ge    0.31087   0.25000   0.22411   0.03800  Uiso   1.00
Ge3    Ge    0.38487   0.25000   0.62349   0.03800  Uiso   1.00
O10    O     1.30695   1.75000   0.25719   0.03800  Uiso   1.00
O      O     0.33190   0.75000   0.94092   0.00000  Uiso   1.00
Ge12   Ge    0.25000   0.50000   0.50000   0.03800  Uiso   1.00
O13    O     0.50000   0.39769   0.41064   0.03800  Uiso   1.00
O14    O     0.50000   0.25000   0.67149   0.03800  Uiso   1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
Ge1    O5      1.666   .     S
Ge1    O6      1.664   .     S
Ge1    O7      1.667   .     S
Ge1    O13     1.658   .     S
O5     Ge3     1.668   .     S
O6     Ge2     1.666   .     S
O7     Ge12    1.665   .     S
Ge2    O6      1.666   7     S
Ge2    O10     1.675   10_675 S
Ge2    O       1.784   4_566 S
Ge3    O5      1.668   7     S
Ge3    O14     1.680   .     S
Ge3    O10     1.671   4_476 S
O10    Ge2     1.675   10_675 S
O10    Ge3     1.671   4_676 S
O      Ge2     1.784   4_566 S
Ge12   O7      1.665   4_566 S
Ge12   O7      1.665   10_565 S
Ge12   O7      1.665   11_556 S
O13    Ge1     1.658   8_655 S
O14    Ge3     1.680   2_655 S
