data_BaZr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   128.3
_cell_angle_beta   128.3
_cell_angle_gamma   76.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Cl
_chemical_formula_sum   'Ba1 Zr2 Cl1'
_cell_volume   108.61
_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  0.47  0.23  1.0
  Zr  Zr2  1  0.47  0.0  0.23  1.0
  Zr  Zr3  1  0.0  0.0  0.46  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_BaZr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   5.66
_cell_angle_alpha   115.85
_cell_angle_beta   115.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Cl
_chemical_formula_sum   'Ba1 Zr2 Cl1'
_cell_volume   108.61
_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  0.24  0.47  0.24  1.0
  Zr  Zr1  1  0.54  0.0  0.54  1.0
  Zr  Zr2  1  0.77  0.0  0.24  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ba Zr Zr Cl