data_MgTaSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   31.74
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaSi2
_chemical_formula_sum   'Mg1 Ta1 Si2'
_cell_volume   64.22
_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  0.0  0.0  0.88  1.0
  Ta  Ta3  1  0.24  0.0  0.11  1.0
  Si  Si1  1  0.24  0.0  0.77  1.0
  Si  Si2  1  0.0  0.0  0.29  1.0

data_MgTaSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.49
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   105.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaSi2
_chemical_formula_sum   'Mg1 Ta1 Si2'
_cell_volume   64.22
_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  0.12  0.0  0.12  1.0
  Ta  Ta1  1  0.89  0.24  0.89  1.0
  Si  Si2  1  0.23  0.24  0.23  1.0
  Si  Si3  1  0.71  0.0  0.71  1.0

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