data_Zr2VGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.3
_cell_length_b   9.3
_cell_length_c   9.3
_cell_angle_alpha   19.48
_cell_angle_beta   19.48
_cell_angle_gamma   19.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2VGa
_chemical_formula_sum   'Zr2 V1 Ga1'
_cell_volume   78.26
_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  0.9  1.0
  Zr  Zr3  1  0.0  0.0  0.46  1.0
  V  V1  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.0  0.0  0.68  1.0

data_Zr2VGa
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.45
_cell_length_b   3.15
_cell_length_c   9.3
_cell_angle_alpha   90.0
_cell_angle_beta   101.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2VGa
_chemical_formula_sum   'Zr4 V2 Ga2'
_cell_volume   156.51
_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
  Zr  Zr0  2  -0.0  0.0  0.54  1.0
  Zr  Zr1  2  -0.0  0.0  0.1  1.0
  V  V2  2  0.0  0.0  0.0  1.0
  Ga  Ga3  2  -0.0  0.0  0.32  1.0

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