data_BaMgB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   5.77
_cell_angle_alpha   92.09
_cell_angle_beta   92.09
_cell_angle_gamma   59.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMgB2
_chemical_formula_sum   'Ba1 Mg1 B2'
_cell_volume   86.16
_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  Ba2  1  0.82  0.0  0.86  1.0
  Mg  Mg3  1  0.28  0.0  0.75  1.0
  B  B0  1  0.24  0.0  0.03  1.0
  B  B1  1  0.18  0.0  0.78  1.0

data_BaMgB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.17
_cell_length_b   7.17
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   92.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaMgB2
_chemical_formula_sum   'Ba2 Mg2 B4'
_cell_volume   172.37
_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  0.18  0.0  0.14  1.0
  Mg  Mg1  2  0.22  0.5  0.25  1.0
  B  B2  2  0.26  0.5  0.97  1.0
  B  B3  2  0.32  0.5  0.22  1.0

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