data_BaMg2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   8.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Sn
_chemical_formula_sum   'Ba1 Mg2 Sn1'
_cell_volume   124.43
_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  0.23  1.0
  Mg  Mg1  1  0.66  0.0  0.83  1.0
  Mg  Mg2  1  0.66  0.0  0.63  1.0
  Sn  Sn3  1  0.0  0.0  0.0  1.0

data_BaMg2Sn
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   8.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaMg2Sn
_chemical_formula_sum   'Ba1 Mg2 Sn1'
_cell_volume   124.51
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.23  1.0
  Mg  Mg1  1  0.66  0.0  0.63  1.0
  Mg  Mg2  1  0.66  0.0  0.83  1.0
  Sn  Sn3  1  0.0  0.0  0.0  1.0

Ba Mg Mg Sn
Ba Mg Mg Sn 0 3 o o o 1 2 o o o 1 3 + o + 