data_ZrGa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   138.12
_cell_angle_beta   136.73
_cell_angle_gamma   61.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGa3
_chemical_formula_sum   'Zr1 Ga3'
_cell_volume   70.61
_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
  Zr  Zr3  1  0.0  0.0  0.62  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.92  0.0  0.27  1.0
  Ga  Ga2  1  0.0  0.99  0.35  1.0

data_ZrGa3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   3.97
_cell_length_c   5.38
_cell_angle_alpha   111.64
_cell_angle_beta   110.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGa3
_chemical_formula_sum   'Zr1 Ga3'
_cell_volume   70.61
_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
  Zr  Zr0  1  0.38  0.38  0.38  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.65  0.63  0.63  1.0
  Ga  Ga3  1  0.66  0.73  0.66  1.0

Zr Ga Ga Ga
Zr Ga Ga Ga 0 2 - o o 0 3 o - o 0 1 o o + 1 2 - o o 1 3 o - o 2 3 + - o 