data_Ca2MgNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   5.56
_cell_length_c   6.42
_cell_angle_alpha   90.0
_cell_angle_beta   100.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgNi
_chemical_formula_sum   'Ca2 Mg1 Ni1'
_cell_volume   122.59
_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  0.87  0.0  0.28  1.0
  Ca  Ca1  1  0.33  0.78  0.6  1.0
  Mg  Mg2  1  0.16  0.0  0.17  1.0
  Ni  Ni3  1  0.02  0.78  0.75  1.0

data_Ca2MgNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   5.56
_cell_length_c   6.42
_cell_angle_alpha   90.0
_cell_angle_beta   100.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgNi
_chemical_formula_sum   'Ca2 Mg1 Ni1'
_cell_volume   122.59
_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  0.33  0.78  0.6  1.0
  Ca  Ca1  1  0.87  0.0  0.28  1.0
  Mg  Mg2  1  0.16  0.0  0.17  1.0
  Ni  Ni3  1  0.02  0.78  0.75  1.0

Ca Ca Mg Ni
Ca Ca Mg Ni 0 2 + o o 1 3 o o o 