data_MgZrZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   4.03
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   91.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrZn2
_chemical_formula_sum   'Mg1 Zr1 Zn2'
_cell_volume   72.79
_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  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.93  0.0  0.14  1.0
  Zn  Zn1  1  0.42  0.02  0.53  1.0
  Zn  Zn2  1  0.32  0.02  0.74  1.0

data_MgZrZn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.03
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   91.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrZn2
_chemical_formula_sum   'Mg1 Zr1 Zn2'
_cell_volume   72.79
_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  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.93  0.0  0.14  1.0
  Zn  Zn2  1  0.32  0.02  0.74  1.0
  Zn  Zn3  1  0.42  0.02  0.53  1.0

Mg Zr Zn Zn
Mg Zr Zn Zn 0 1 - o o 2 3 o o o 