data_Ga2CuGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.99
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   97.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2CuGe
_chemical_formula_sum   'Ga2 Cu1 Ge1'
_cell_volume   67.0
_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
  Ga  Ga1  1  0.19  1.0  0.33  1.0
  Ga  Ga2  1  0.05  1.0  0.27  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ge  Ge3  1  0.62  0.0  0.8  1.0

data_Ga2CuGe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.0
_cell_length_b   3.99
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   97.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ga2CuGe
_chemical_formula_sum   'Ga2 Cu1 Ge1'
_cell_volume   67.0
_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
  Ga  Ga0  1  0.05  0.0  0.27  1.0
  Ga  Ga1  1  0.19  0.0  0.33  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Ge  Ge3  1  0.62  0.0  0.8  1.0

Ga Ga Cu Ge
Ga Ga Cu Ge 0 1 o o o 1 2 o + o 2 3 - o - 