data_BaPtCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPtCl
_chemical_formula_sum   'Ba1 Pt1 Cl1'
_cell_volume   98.78
_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  1.0  0.46  0.06  1.0
  Pt  Pt2  1  0.13  0.23  0.3  1.0
  Cl  Cl1  1  0.0  0.0  0.91  1.0

data_BaPtCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPtCl
_chemical_formula_sum   'Ba1 Pt1 Cl1'
_cell_volume   98.78
_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  1.0  0.46  0.06  1.0
  Pt  Pt1  1  0.13  0.23  0.3  1.0
  Cl  Cl2  1  0.0  0.0  0.91  1.0

Ba Pt Cl
Ba Pt Cl 0 2 + + - 0 2 + o - 0 1 + o o 1 2 o o - 