data_MgTaTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.49
_cell_length_b   7.34
_cell_length_c   2.87
_cell_angle_alpha   81.77
_cell_angle_beta   75.93
_cell_angle_gamma   22.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaTi
_chemical_formula_sum   'Mg1 Ta1 Ti1'
_cell_volume   56.6
_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  0.74  0.29  0.0  1.0
  Ta  Ta1  1  0.74  0.29  0.65  1.0
  Ti  Ti2  1  0.74  0.29  0.61  1.0

data_MgTaTi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.47
_cell_length_b   14.26
_cell_length_c   2.87
_cell_angle_alpha   90.0
_cell_angle_beta   127.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgTaTi
_chemical_formula_sum   'Mg2 Ta2 Ti2'
_cell_volume   113.21
_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  0.29  0.0  0.26  1.0
  Ta  Ta1  2  0.29  0.0  0.62  1.0
  Ti  Ti2  2  0.29  0.0  0.66  1.0

Mg Ta Ti
Mg Ta Ti 0 2 o o - 0 1 o o - 1 2 o o o 