data_Sr2CaNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   4.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaNi
_chemical_formula_sum   'Sr2 Ca1 Ni1'
_cell_volume   139.63
_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
  Sr  Sr2  1  0.91  0.05  0.34  1.0
  Sr  Sr3  1  0.91  0.95  0.34  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.83  0.0  0.0  1.0

data_Sr2CaNi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.68
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sr2CaNi
_chemical_formula_sum   'Sr2 Ca1 Ni1'
_cell_volume   139.65
_cell_formula_units_Z   1
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
  Sr  Sr0  2  0.34  0.05  0.91  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.83  1.0

Sr Sr Ca Ni