data_Zr2CrGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   127.78
_cell_angle_beta   120.39
_cell_angle_gamma   83.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CrGa
_chemical_formula_sum   'Zr2 Cr1 Ga1'
_cell_volume   71.63
_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  0.38  0.9  1.0
  Zr  Zr3  1  0.11  0.0  0.68  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.0  0.0  0.58  1.0

data_Zr2CrGa
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   4.76
_cell_length_c   4.78
_cell_angle_alpha   119.81
_cell_angle_beta   116.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CrGa
_chemical_formula_sum   'Zr2 Cr1 Ga1'
_cell_volume   71.63
_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  0.0  0.68  0.57  1.0
  Zr  Zr1  1  0.62  0.52  0.52  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Ga  Ga3  1  0.0  0.58  0.58  1.0

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