data_Ba2MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   4.39
_cell_length_c   8.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MgSi
_chemical_formula_sum   'Ba2 Mg1 Si1'
_cell_volume   143.34
_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  0.84  0.19  0.02  1.0
  Ba  Ba1  1  0.91  0.19  0.45  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.95  0.0  0.24  1.0

data_Ba2MgSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   4.39
_cell_length_c   8.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MgSi
_chemical_formula_sum   'Ba2 Mg1 Si1'
_cell_volume   143.34
_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  0.84  0.19  0.02  1.0
  Ba  Ba1  1  0.91  0.19  0.45  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.95  0.0  0.24  1.0

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