data_MgZrCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   35.33
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrCu2
_chemical_formula_sum   'Mg1 Zr1 Cu2'
_cell_volume   68.67
_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  0.98  1.0
  Zr  Zr3  1  0.17  0.0  0.02  1.0
  Cu  Cu0  1  0.0  0.0  0.78  1.0
  Cu  Cu1  1  0.17  0.0  0.25  1.0

data_MgZrCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.34
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   107.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrCu2
_chemical_formula_sum   'Mg1 Zr1 Cu2'
_cell_volume   68.67
_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  0.02  0.0  0.02  1.0
  Zr  Zr1  1  0.98  0.17  0.98  1.0
  Cu  Cu2  1  0.22  0.0  0.22  1.0
  Cu  Cu3  1  0.75  0.17  0.75  1.0

Mg Zr Cu Cu