data_Ba2MgCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   8.83
_cell_angle_alpha   104.74
_cell_angle_beta   104.74
_cell_angle_gamma   58.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MgCl
_chemical_formula_sum   'Ba2 Mg1 Cl1'
_cell_volume   162.61
_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  0.59  0.0  0.36  1.0
  Ba  Ba1  1  0.11  0.0  0.09  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.85  0.0  0.22  1.0

data_Ba2MgCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.65
_cell_length_b   4.75
_cell_length_c   8.83
_cell_angle_alpha   104.74
_cell_angle_beta   90.0
_cell_angle_gamma   119.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MgCl
_chemical_formula_sum   'Ba2 Mg1 Cl1'
_cell_volume   162.61
_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  0.41  0.64  1.0
  Ba  Ba1  1  0.0  0.89  0.91  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.0  0.15  0.78  1.0

Ba Ba Mg Cl
Ba Ba Mg Cl 0 3 o o o 1 2 o o o 1 3 - o o 2 3 - o o 