data_BaMg2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81
_cell_length_b   5.53
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   97.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Bi
_chemical_formula_sum   'Ba1 Mg2 Bi1'
_cell_volume   133.02
_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  0.0  1.0
  Mg  Mg2  1  0.81  0.77  0.58  1.0
  Mg  Mg3  1  0.21  0.77  0.74  1.0
  Bi  Bi1  1  0.51  0.0  0.16  1.0

data_BaMg2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   5.53
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   97.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Bi
_chemical_formula_sum   'Ba1 Mg2 Bi1'
_cell_volume   133.02
_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  0.0  1.0
  Mg  Mg1  1  0.21  0.77  0.74  1.0
  Mg  Mg2  1  0.81  0.77  0.58  1.0
  Bi  Bi3  1  0.51  0.0  0.16  1.0

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