data_ZrReNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   7.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrReNi2
_chemical_formula_sum   'Zr1 Re1 Ni2'
_cell_volume   57.76
_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  0.0  0.69  1.0
  Re  Re2  1  0.4  0.4  0.35  1.0
  Ni  Ni0  1  0.4  0.4  0.24  1.0
  Ni  Ni1  1  0.0  0.0  0.75  1.0

data_ZrReNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   7.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrReNi2
_chemical_formula_sum   'Zr2 Re2 Ni4'
_cell_volume   115.53
_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  0.0  0.0  0.69  1.0
  Re  Re1  2  0.4  0.0  0.35  1.0
  Ni  Ni2  2  0.0  0.0  0.75  1.0
  Ni  Ni3  2  0.4  0.0  0.24  1.0

Zr Re Ni Ni