data_BaZr2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   5.72
_cell_angle_alpha   109.64
_cell_angle_beta   109.64
_cell_angle_gamma   31.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Pt
_chemical_formula_sum   'Ba1 Zr2 Pt1'
_cell_volume   108.39
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.99  0.0  0.78  1.0
  Zr  Zr3  1  0.06  0.0  0.58  1.0
  Pt  Pt1  1  0.03  0.0  0.68  1.0

data_BaZr2Pt
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   5.72
_cell_length_c   6.25
_cell_angle_alpha   109.64
_cell_angle_beta   105.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Pt
_chemical_formula_sum   'Ba1 Zr2 Pt1'
_cell_volume   108.39
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.58  0.06  1.0
  Zr  Zr2  1  0.0  0.78  0.99  1.0
  Pt  Pt3  1  0.0  0.68  0.03  1.0

Ba Zr Zr Pt
Ba Zr Zr Pt 0 1 - o - 1 3 + o o 2 3 o o o 