data_ZrMnNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   133.83
_cell_angle_beta   133.83
_cell_angle_gamma   67.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMnNi2
_chemical_formula_sum   'Zr1 Mn1 Ni2'
_cell_volume   57.46
_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
  Zr  Zr3  1  0.0  0.89  0.01  1.0
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.89  0.0  0.01  1.0
  Ni  Ni2  1  0.0  0.0  0.01  1.0

data_ZrMnNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   123.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrMnNi2
_chemical_formula_sum   'Zr2 Mn2 Ni4'
_cell_volume   114.92
_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
  Zr  Zr0  2  0.12  0.0  0.12  1.0
  Mn  Mn1  2  0.0  0.0  0.0  1.0
  Ni  Ni2  2  0.01  0.0  0.12  1.0
  Ni  Ni3  2  0.01  0.0  0.01  1.0

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