data_Er3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   137.49
_cell_angle_beta   137.49
_cell_angle_gamma   61.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er3Ni
_chemical_formula_sum   'Er3 Ni1'
_cell_volume   96.88
_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
  Er  Er0  1  0.0  0.0  0.14  1.0
  Er  Er1  1  0.0  0.17  0.57  1.0
  Er  Er2  1  0.17  0.0  0.57  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_Er3Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   120.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Er3Ni
_chemical_formula_sum   'Er6 Ni2'
_cell_volume   193.76
_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
  Er  Er0  4  0.41  0.41  0.4  1.0
  Er  Er1  2  0.0  0.0  0.14  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0

Er Er Er Ni
Er Er Er Ni 0 3 o o o 1 2 o o o 