data_MgTaCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   2.82
_cell_length_c   7.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaCu2
_chemical_formula_sum   'Mg1 Ta1 Cu2'
_cell_volume   61.48
_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  Mg2  1  0.0  0.0  0.09  1.0
  Ta  Ta3  1  0.97  0.0  0.71  1.0
  Cu  Cu0  1  0.0  0.0  0.55  1.0
  Cu  Cu1  1  0.97  0.0  1.0  1.0

data_MgTaCu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.82
_cell_length_b   2.82
_cell_length_c   7.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MgTaCu2
_chemical_formula_sum   'Mg1 Ta1 Cu2'
_cell_volume   61.5
_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  0.09  1.0
  Ta  Ta1  1  0.97  0.0  0.71  1.0
  Cu  Cu2  1  0.0  0.0  0.55  1.0
  Cu  Cu3  1  0.97  0.0  1.0  1.0

Mg Ta Cu Cu