data_MgTa2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   3.98
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTa2Zn
_chemical_formula_sum   'Mg1 Ta2 Zn1'
_cell_volume   72.27
_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  Mg0  1  0.0  0.0  0.51  1.0
  Ta  Ta1  1  0.48  0.99  0.11  1.0
  Ta  Ta2  1  0.0  0.0  0.49  1.0
  Zn  Zn3  1  0.48  0.99  0.11  1.0

data_MgTa2Zn
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.95
_cell_length_b   3.98
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MgTa2Zn
_chemical_formula_sum   'Mg1 Ta2 Zn1'
_cell_volume   72.27
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.51  1.0
  Ta  Ta1  1  0.0  0.0  0.49  1.0
  Ta  Ta2  1  0.48  0.0  0.11  1.0
  Zn  Zn3  1  0.48  0.0  0.11  1.0

Mg Ta Ta Zn 0 2 o o o 1 3 o o o 