data_MgSi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92
_cell_length_b   6.92
_cell_length_c   6.92
_cell_angle_alpha   26.37
_cell_angle_beta   26.37
_cell_angle_gamma   26.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2B
_chemical_formula_sum   'Mg1 Si2 B1'
_cell_volume   57.72
_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  0.0  0.0  0.02  1.0
  Si  Si2  1  0.0  0.0  0.44  1.0
  Si  Si3  1  0.0  0.0  0.6  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_MgSi2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.47
_cell_length_b   3.16
_cell_length_c   6.92
_cell_angle_alpha   90.0
_cell_angle_beta   105.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgSi2B
_chemical_formula_sum   'Mg2 Si4 B2'
_cell_volume   115.44
_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  2  0.0  0.0  0.98  1.0
  Si  Si1  2  0.0  0.0  0.4  1.0
  Si  Si2  2  0.0  0.0  0.56  1.0
  B  B3  2  0.0  0.0  0.0  1.0

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