data_Ca2FeNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   7.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2FeNi
_chemical_formula_sum   'Ca2 Fe1 Ni1'
_cell_volume   86.05
_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
  Ca  Ca0  1  0.37  0.0  0.47  1.0
  Ca  Ca1  1  0.37  0.0  0.02  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.74  1.0

data_Ca2FeNi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   7.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2FeNi
_chemical_formula_sum   'Ca2 Fe1 Ni1'
_cell_volume   86.07
_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
  Ca  Ca0  1  0.37  0.0  0.02  1.0
  Ca  Ca1  1  0.37  0.0  0.47  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.74  1.0

Ca Ca Fe Ni
Ca Ca Fe Ni 0 3 o o o 1 2 o o o 2 3 o o - 