data_Ca2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.01
_cell_length_b   8.01
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   153.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Ni
_chemical_formula_sum   'Ca4 Ni2'
_cell_volume   160.88
_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  0.86  0.63  0.17  1.0
  Ca  Ca1  1  0.86  0.97  0.17  1.0
  Ca  Ca2  1  0.86  0.37  0.39  1.0
  Ca  Ca3  1  0.86  0.03  0.39  1.0
  Ni  Ni4  1  0.86  0.45  0.17  1.0
  Ni  Ni5  1  0.86  0.55  0.39  1.0

data_Ca2Ni
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.72
_cell_length_b   5.55
_cell_length_c   8.01
_cell_angle_alpha   90.0
_cell_angle_beta   103.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca2Ni
_chemical_formula_sum   'Ca4 Ni2'
_cell_volume   160.88
_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  0.03  0.39  0.03  1.0
  Ca  Ca1  2  0.37  0.39  0.37  1.0
  Ni  Ni2  2  0.45  0.61  0.45  1.0

Ca Ca Ca Ca Ni Ni