data_MgZrNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   141.44
_cell_angle_beta   131.94
_cell_angle_gamma   63.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrNi2
_chemical_formula_sum   'Mg1 Zr1 Ni2'
_cell_volume   62.04
_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  0.64  1.0
  Zr  Zr3  1  0.7  0.0  0.28  1.0
  Ni  Ni1  1  0.7  0.0  0.06  1.0
  Ni  Ni2  1  0.0  0.0  0.13  1.0

data_MgZrNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   4.18
_cell_length_c   5.14
_cell_angle_alpha   114.03
_cell_angle_beta   109.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrNi2
_chemical_formula_sum   'Mg1 Zr1 Ni2'
_cell_volume   62.04
_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  0.64  0.64  1.0
  Zr  Zr1  1  0.0  0.28  0.59  1.0
  Ni  Ni2  1  0.0  0.06  0.37  1.0
  Ni  Ni3  1  0.0  0.13  0.13  1.0

Mg Zr Ni Ni
Mg Zr Ni Ni 0 1 - o o 1 2 o o o 2 3 + o o 