data_GaCuGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   131.12
_cell_angle_beta   131.12
_cell_angle_gamma   71.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCuGe2
_chemical_formula_sum   'Ga1 Cu1 Ge2'
_cell_volume   67.8
_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  0.05  0.0  0.01  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.0  0.0  0.02  1.0
  Ge  Ge3  1  0.0  0.05  0.01  1.0

data_GaCuGe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   125.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GaCuGe2
_chemical_formula_sum   'Ga2 Cu2 Ge4'
_cell_volume   135.61
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.01  0.0  0.96  1.0
  Cu  Cu1  2  0.01  0.0  0.0  1.0
  Ge  Ge2  2  0.02  0.0  0.02  1.0
  Ge  Ge3  2  0.46  0.5  0.96  1.0

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