data_Zr2GaPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   138.32
_cell_angle_beta   138.32
_cell_angle_gamma   60.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2GaPd
_chemical_formula_sum   'Zr2 Ga1 Pd1'
_cell_volume   76.04
_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  0.82  1.0
  Zr  Zr3  1  0.0  0.99  0.41  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.99  0.0  0.41  1.0

data_Zr2GaPd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   120.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2GaPd
_chemical_formula_sum   'Zr4 Ga2 Pd2'
_cell_volume   152.08
_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  0.08  0.5  0.57  1.0
  Zr  Zr1  2  0.18  0.0  0.18  1.0
  Ga  Ga2  2  0.0  0.0  0.0  1.0
  Pd  Pd3  2  0.08  0.5  0.57  1.0

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