data_ZrCrNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   3.48
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   91.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCrNi2
_chemical_formula_sum   'Zr1 Cr1 Ni2'
_cell_volume   56.41
_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  0.95  0.0  0.87  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.39  0.74  0.25  1.0
  Ni  Ni2  1  0.33  0.74  0.5  1.0

data_ZrCrNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   3.48
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   91.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCrNi2
_chemical_formula_sum   'Zr1 Cr1 Ni2'
_cell_volume   56.41
_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  0.95  0.0  0.87  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.33  0.74  0.5  1.0
  Ni  Ni3  1  0.39  0.74  0.25  1.0

Zr Cr Ni Ni
Zr Cr Ni Ni 0 1 + o + 2 3 o o o 