data_Yb3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   133.76
_cell_angle_beta   133.76
_cell_angle_gamma   67.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3Ni
_chemical_formula_sum   'Yb3 Ni1'
_cell_volume   105.02
_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
  Yb  Yb1  1  0.0  0.0  0.9  1.0
  Yb  Yb2  1  0.0  0.31  0.45  1.0
  Yb  Yb3  1  0.31  0.0  0.45  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0

data_Yb3Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   123.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Yb3Ni
_chemical_formula_sum   'Yb6 Ni2'
_cell_volume   210.04
_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
  Yb  Yb0  4  0.21  0.34  0.86  1.0
  Yb  Yb1  2  0.1  0.0  0.1  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0

Yb Yb Yb Ni