data_MgTiH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   4.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiH4
_chemical_formula_sum   'Mg1 Ti1 H4'
_cell_volume   45.27
_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  Mg4  1  0.0  0.0  0.0  1.0
  Ti  Ti5  1  0.57  0.57  0.31  1.0
  H  H0  1  0.57  0.0  0.22  1.0
  H  H1  1  0.0  0.57  0.22  1.0
  H  H2  1  0.57  0.0  0.39  1.0
  H  H3  1  0.0  0.57  0.39  1.0

data_MgTiH4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   4.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgTiH4
_chemical_formula_sum   'Mg2 Ti2 H8'
_cell_volume   90.53
_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  0.07  0.5  0.31  1.0
  H  H2  4  0.28  0.28  0.22  1.0
  H  H3  4  0.28  0.28  0.39  1.0

Mg Ti H H H H