data_BaCuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.07
_cell_angle_alpha   112.8
_cell_angle_beta   112.8
_cell_angle_gamma   65.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuCl2
_chemical_formula_sum   'Ba1 Cu1 Cl2'
_cell_volume   105.13
_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  0.08  0.0  0.25  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.1  0.0  0.99  1.0
  Cl  Cl2  1  0.05  0.0  0.5  1.0

data_BaCuCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.07
_cell_angle_alpha   67.2
_cell_angle_beta   67.2
_cell_angle_gamma   65.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuCl2
_chemical_formula_sum   'Ba1 Cu1 Cl2'
_cell_volume   105.13
_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  0.92  0.0  0.25  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.9  0.0  0.99  1.0
  Cl  Cl3  1  0.95  0.0  0.5  1.0

Ba Cu Cl Cl