data_Ca2MgNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   129.43
_cell_angle_beta   116.55
_cell_angle_gamma   85.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgNi
_chemical_formula_sum   'Ca2 Mg1 Ni1'
_cell_volume   109.66
_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  0.35  0.0  0.24  1.0
  Ca  Ca1  1  0.0  0.89  0.81  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.04  1.0

data_Ca2MgNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.69
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   63.45
_cell_angle_beta   64.72
_cell_angle_gamma   64.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgNi
_chemical_formula_sum   'Ca2 Mg1 Ni1'
_cell_volume   109.66
_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  0.0  0.65  0.24  1.0
  Ca  Ca1  1  0.89  -0.0  0.92  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.04  1.0

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