data_YTa2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   2.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTa2Ge
_chemical_formula_sum   'Y1 Ta2 Ge1'
_cell_volume   80.2
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Y  Y3  1  0.95  0.0  0.0  1.0
  Ta  Ta1  1  0.47  0.29  0.49  1.0
  Ta  Ta2  1  0.47  0.71  0.49  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_YTa2Ge
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.44
_cell_length_b   2.97
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   114.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   YTa2Ge
_chemical_formula_sum   'Y1 Ta2 Ge1'
_cell_volume   80.2
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Y  Y0  1  0.95  0.0  0.0  1.0
  Ta  Ta1  1  0.47  0.5  0.29  1.0
  Ta  Ta2  1  0.47  0.5  0.71  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

Y Ta Ta Ge
Y Ta Ta Ge 0 3 + o o 0 1 + o o 0 1 + o - 0 2 o - o 0 2 o - - 1 3 o o o 1 3 o o + 1 2 o o o 1 2 o - o 1 1 o o + 2 3 + + o 2 3 + + + 2 2 o o + 