data_ZrGa2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   3.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGa2As
_chemical_formula_sum   'Zr1 Ga2 As1'
_cell_volume   74.66
_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  0.76  0.0  0.0  1.0
  Ga  Ga1  1  0.38  0.14  0.58  1.0
  Ga  Ga2  1  0.38  0.86  0.58  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_ZrGa2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   114.22
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGa2As
_chemical_formula_sum   'Zr1 Ga2 As1'
_cell_volume   74.66
_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  0.76  0.0  1.0
  Ga  Ga1  1  0.58  0.38  0.86  1.0
  Ga  Ga2  1  0.58  0.38  0.14  1.0
  As  As3  1  0.0  0.0  0.0  1.0

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