data_MgTiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   4.14
_cell_angle_alpha   126.56
_cell_angle_beta   126.56
_cell_angle_gamma   78.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiB2
_chemical_formula_sum   'Mg1 Ti1 B2'
_cell_volume   44.41
_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  Mg2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.2  1.0
  B  B0  1  0.86  0.0  0.6  1.0
  B  B1  1  0.0  0.86  0.6  1.0

data_MgTiB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   4.14
_cell_angle_alpha   90.0
_cell_angle_beta   129.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgTiB2
_chemical_formula_sum   'Mg2 Ti2 B4'
_cell_volume   88.83
_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  0.0  1.0
  Ti  Ti1  2  0.3  0.5  0.8  1.0
  B  B2  4  0.33  0.07  0.26  1.0

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