data_Zr2GaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.15
_cell_length_c   8.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2GaCl
_chemical_formula_sum   'Zr2 Ga1 Cl1'
_cell_volume   80.72
_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  0.97  0.58  0.88  1.0
  Zr  Zr3  1  0.12  0.58  0.2  1.0
  Ga  Ga1  1  0.54  0.0  0.04  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Zr2GaCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   3.17
_cell_length_c   8.08
_cell_angle_alpha   90.59
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2GaCl
_chemical_formula_sum   'Zr2 Ga1 Cl1'
_cell_volume   80.72
_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  0.42  0.03  0.12  1.0
  Zr  Zr1  1  0.42  0.88  0.8  1.0
  Ga  Ga2  1  0.0  0.46  0.96  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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