data_MgZr2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   4.31
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   104.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Cu
_chemical_formula_sum   'Mg1 Zr2 Cu1'
_cell_volume   80.27
_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  Mg1  1  0.92  0.0  0.34  1.0
  Zr  Zr2  1  0.51  0.15  0.76  1.0
  Zr  Zr3  1  0.42  0.0  0.66  1.0
  Cu  Cu0  1  0.76  0.15  0.81  1.0

data_MgZr2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.31
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   104.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Cu
_chemical_formula_sum   'Mg1 Zr2 Cu1'
_cell_volume   80.27
_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  0.92  0.0  0.34  1.0
  Zr  Zr1  1  0.42  0.0  0.66  1.0
  Zr  Zr2  1  0.51  0.15  0.76  1.0
  Cu  Cu3  1  0.76  0.15  0.81  1.0

Mg Zr Zr Cu