data_MgNbCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.18
_cell_length_b   9.18
_cell_length_c   9.18
_cell_angle_alpha   17.58
_cell_angle_beta   17.58
_cell_angle_gamma   17.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNbCu2
_chemical_formula_sum   'Mg1 Nb1 Cu2'
_cell_volume   61.65
_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  0.0  1.0
  Nb  Nb3  1  0.0  0.0  0.56  1.0
  Cu  Cu0  1  0.0  0.0  0.81  1.0
  Cu  Cu1  1  0.0  0.0  0.3  1.0

data_MgNbCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.86
_cell_length_b   2.81
_cell_length_c   9.18
_cell_angle_alpha   90.0
_cell_angle_beta   100.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgNbCu2
_chemical_formula_sum   'Mg2 Nb2 Cu4'
_cell_volume   123.3
_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  0.0  0.0  0.0  1.0
  Nb  Nb1  2  -0.0  0.0  0.44  1.0
  Cu  Cu2  2  -0.0  0.0  0.7  1.0
  Cu  Cu3  2  -0.0  0.0  0.19  1.0

Mg Nb Cu Cu