data_Mg2NbCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   151.47
_cell_angle_beta   129.43
_cell_angle_gamma   59.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2NbCu
_chemical_formula_sum   'Mg2 Nb1 Cu1'
_cell_volume   70.15
_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  Mg1  1  0.0  0.46  0.81  1.0
  Mg  Mg2  1  0.42  0.0  0.21  1.0
  Nb  Nb3  1  0.0  0.0  0.01  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_Mg2NbCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.92
_cell_length_c   5.76
_cell_angle_alpha   115.29
_cell_angle_beta   104.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2NbCu
_chemical_formula_sum   'Mg2 Nb1 Cu1'
_cell_volume   70.15
_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  0.19  0.66  0.66  1.0
  Mg  Mg1  1  0.21  0.79  0.21  1.0
  Nb  Nb2  1  0.99  0.99  0.99  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

Mg Mg Nb Cu