data_CaNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   4.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi3
_chemical_formula_sum   'Ca2 Ni6'
_cell_volume   120.93
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.51  0.83  0.06  1.0
  Ca  Ca1  1  0.51  0.17  0.18  1.0
  Ni  Ni2  1  0.51  0.51  0.18  1.0
  Ni  Ni3  1  0.51  0.49  0.06  1.0
  Ni  Ni4  1  0.35  0.32  0.18  1.0
  Ni  Ni5  1  0.66  0.68  0.06  1.0
  Ni  Ni6  1  0.66  0.32  0.18  1.0
  Ni  Ni7  1  0.35  0.68  0.06  1.0

data_CaNi3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.24
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   98.43
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaNi3
_chemical_formula_sum   'Ca2 Ni6'
_cell_volume   120.93
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ca  Ca0  2  0.06  0.5  0.17  1.0
  Ni  Ni1  2  0.06  0.34  0.32  1.0
  Ni  Ni2  2  0.06  0.5  0.51  1.0
  Ni  Ni3  2  0.06  0.66  0.32  1.0

Ca Ca Ni Ni Ni Ni Ni Ni