data_Zr2TaGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   135.08
_cell_angle_beta   135.08
_cell_angle_gamma   65.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TaGa
_chemical_formula_sum   'Zr2 Ta1 Ga1'
_cell_volume   79.3
_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  0.58  1.0
  Zr  Zr3  1  0.0  0.08  0.29  1.0
  Ta  Ta1  1  0.08  0.0  0.29  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0

data_Zr2TaGa
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   5.44
_cell_angle_alpha   112.46
_cell_angle_beta   112.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TaGa
_chemical_formula_sum   'Zr2 Ta1 Ga1'
_cell_volume   79.3
_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  0.21  0.29  0.21  1.0
  Zr  Zr1  1  0.58  0.58  0.58  1.0
  Ta  Ta2  1  0.29  0.21  0.21  1.0
  Ga  Ga3  1  0.0  0.0  0.0  1.0

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