data_Ba2ZrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83
_cell_length_b   6.83
_cell_length_c   6.09
_cell_angle_alpha   108.63
_cell_angle_beta   108.63
_cell_angle_gamma   31.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZrCl
_chemical_formula_sum   'Ba2 Zr1 Cl1'
_cell_volume   138.11
_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  0.28  0.0  0.23  1.0
  Ba  Ba1  1  0.59  0.0  0.96  1.0
  Zr  Zr3  1  0.98  0.0  0.41  1.0
  Cl  Cl2  1  0.87  0.0  0.0  1.0

data_Ba2ZrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   6.09
_cell_length_c   6.83
_cell_angle_alpha   108.63
_cell_angle_beta   105.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZrCl
_chemical_formula_sum   'Ba2 Zr1 Cl1'
_cell_volume   138.11
_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  0.23  0.28  1.0
  Ba  Ba1  1  0.0  0.96  0.59  1.0
  Zr  Zr2  1  0.0  0.41  0.98  1.0
  Cl  Cl3  1  0.0  0.0  0.87  1.0

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