data_BaMg2Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   4.3
_cell_length_c   8.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Ta
_chemical_formula_sum   'Ba1 Mg2 Ta1'
_cell_volume   110.58
_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  0.9  1.0
  Mg  Mg1  1  0.59  0.15  0.55  1.0
  Mg  Mg2  1  0.0  0.0  0.2  1.0
  Ta  Ta3  1  0.59  0.15  0.49  1.0

data_BaMg2Ta
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.3
_cell_length_c   8.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Ta
_chemical_formula_sum   'Ba1 Mg2 Ta1'
_cell_volume   110.58
_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  0.9  1.0
  Mg  Mg1  1  0.0  0.0  0.2  1.0
  Mg  Mg2  1  0.59  0.15  0.55  1.0
  Ta  Ta3  1  0.59  0.15  0.49  1.0

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