data_Zr2CrGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   147.58
_cell_angle_beta   130.51
_cell_angle_gamma   60.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CrGa
_chemical_formula_sum   'Zr2 Cr1 Ga1'
_cell_volume   74.91
_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  Zr2  1  0.0  0.0  0.78  1.0
  Zr  Zr3  1  0.59  0.0  0.65  1.0
  Cr  Cr0  1  0.0  0.0  0.05  1.0
  Ga  Ga1  1  0.0  0.39  0.23  1.0

data_Zr2CrGa
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.77
_cell_length_c   5.7
_cell_angle_alpha   114.74
_cell_angle_beta   106.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CrGa
_chemical_formula_sum   'Zr2 Cr1 Ga1'
_cell_volume   74.91
_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  0.22  0.22  0.22  1.0
  Zr  Zr1  1  0.94  0.35  0.94  1.0
  Cr  Cr2  1  0.95  0.95  0.95  1.0
  Ga  Ga3  1  0.77  0.16  0.16  1.0

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