data_Mg2SiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   129.8
_cell_angle_beta   129.8
_cell_angle_gamma   73.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2SiB
_chemical_formula_sum   'Mg2 Si1 B1'
_cell_volume   58.74
_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
  Mg  Mg1  1  0.98  0.0  0.87  1.0
  Mg  Mg2  1  0.0  0.98  0.87  1.0
  Si  Si3  1  0.0  0.0  0.74  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Mg2SiB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   4.67
_cell_angle_alpha   90.0
_cell_angle_beta   126.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2SiB
_chemical_formula_sum   'Mg4 Si2 B2'
_cell_volume   117.49
_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
  Mg  Mg0  4  0.12  0.01  0.11  1.0
  Si  Si1  2  0.26  0.0  0.26  1.0
  B  B2  2  0.0  0.0  0.0  1.0

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