data_BaMg2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67
_cell_length_b   3.67
_cell_length_c   10.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Cl
_chemical_formula_sum   'Ba1 Mg2 Cl1'
_cell_volume   123.17
_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  0.05  1.0
  Mg  Mg2  1  0.97  0.0  0.03  1.0
  Mg  Mg3  1  0.97  0.0  0.08  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_BaMg2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   3.67
_cell_length_c   10.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Cl
_chemical_formula_sum   'Ba1 Mg2 Cl1'
_cell_volume   123.17
_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  0.05  1.0
  Mg  Mg1  1  0.97  0.0  0.03  1.0
  Mg  Mg2  1  0.97  0.0  0.08  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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