data_Zr2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   58.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ga
_chemical_formula_sum   'Zr4 Ga2'
_cell_volume   133.02
_cell_formula_units_Z   2
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
  Zr  Zr2  1  0.32  0.82  0.31  1.0
  Zr  Zr3  1  0.17  0.18  0.93  1.0
  Zr  Zr4  1  0.17  0.82  0.31  1.0
  Zr  Zr5  1  0.32  0.18  0.93  1.0
  Ga  Ga0  1  0.75  0.5  0.31  1.0
  Ga  Ga1  1  0.75  0.5  0.93  1.0

data_Zr2Ga
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.23
_cell_length_b   5.36
_cell_length_c   5.45
_cell_angle_alpha   119.44
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Zr2Ga
_chemical_formula_sum   'Zr4 Ga2'
_cell_volume   133.02
_cell_formula_units_Z   2
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
  Zr  Zr0  2  0.31  0.18  0.6  1.0
  Zr  Zr1  2  0.31  0.18  0.76  1.0
  Ga  Ga2  2  0.31  0.5  0.5  1.0

Zr Zr Zr Zr Ga Ga
Zr Zr Zr Zr Ga Ga 0 2 o o o 0 4 o o o 1 3 o o o 1 5 - o o 4 5 o o - 