data_BaMg2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   6.02
_cell_angle_alpha   131.65
_cell_angle_beta   131.65
_cell_angle_gamma   70.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Ga
_chemical_formula_sum   'Ba1 Mg2 Ga1'
_cell_volume   119.39
_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  0.91  1.0
  Mg  Mg2  1  0.47  0.0  0.45  1.0
  Mg  Mg3  1  0.0  0.47  0.45  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0

data_BaMg2Ga
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.97
_cell_length_b   6.97
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   125.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaMg2Ga
_chemical_formula_sum   'Ba2 Mg4 Ga2'
_cell_volume   238.78
_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  0.09  0.0  0.09  1.0
  Mg  Mg1  4  0.28  0.27  0.01  1.0
  Ga  Ga2  2  0.0  0.0  0.0  1.0

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