data_Ba2CuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57
_cell_length_b   8.57
_cell_length_c   8.57
_cell_angle_alpha   147.25
_cell_angle_beta   147.25
_cell_angle_gamma   46.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CuCl2
_chemical_formula_sum   'Ba2 Cu1 Cl2'
_cell_volume   183.45
_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  0.85  1.0
  Ba  Ba1  1  0.0  0.0  0.87  1.0
  Cu  Cu4  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.0  0.42  0.93  1.0
  Cl  Cl3  1  0.42  0.0  0.93  1.0

data_Ba2CuCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.83
_cell_length_b   6.83
_cell_length_c   8.57
_cell_angle_alpha   90.0
_cell_angle_beta   113.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2CuCl2
_chemical_formula_sum   'Ba4 Cu2 Cl4'
_cell_volume   366.9
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.13  1.0
  Ba  Ba1  2  0.0  0.0  0.15  1.0
  Cu  Cu2  2  0.0  0.0  0.0  1.0
  Cl  Cl3  4  0.21  0.21  0.49  1.0

Ba Ba Cu Cl Cl
Ba Ba Cu Cl Cl 0 1 o o o 0 2 o o + 0 3 o o o 0 4 o o o 1 2 o o + 1 3 o o o 1 4 o o o 3 4 - o - 3 4 o o o 3 4 o + + 