data_Zr2MnNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   137.27
_cell_angle_beta   137.27
_cell_angle_gamma   62.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2MnNi
_chemical_formula_sum   'Zr2 Mn1 Ni1'
_cell_volume   69.13
_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  Zr2  1  0.0  0.0  0.57  1.0
  Zr  Zr3  1  0.0  0.94  0.29  1.0
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.94  0.0  0.29  1.0

data_Zr2MnNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   5.34
_cell_angle_alpha   111.37
_cell_angle_beta   111.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2MnNi
_chemical_formula_sum   'Zr2 Mn1 Ni1'
_cell_volume   69.13
_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  Zr0  1  0.34  0.29  0.34  1.0
  Zr  Zr1  1  0.57  0.57  0.57  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.29  0.34  0.34  1.0

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