data_Mg2TaTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   9.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TaTi
_chemical_formula_sum   'Mg2 Ta1 Ti1'
_cell_volume   77.75
_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  Mg0  1  0.44  0.44  0.36  1.0
  Mg  Mg1  1  0.0  0.0  0.44  1.0
  Ta  Ta2  1  0.44  0.44  0.82  1.0
  Ti  Ti3  1  0.0  0.0  0.95  1.0

data_Mg2TaTi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   9.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2TaTi
_chemical_formula_sum   'Mg4 Ta2 Ti2'
_cell_volume   155.51
_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  0.44  1.0
  Mg  Mg1  2  0.44  0.0  0.36  1.0
  Ta  Ta2  2  0.44  0.0  0.82  1.0
  Ti  Ti3  2  0.0  0.0  0.95  1.0

Mg Mg Ta Ti
Mg Mg Ta Ti 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 