data_CaLa2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79
_cell_length_b   4.86
_cell_length_c   7.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Mg
_chemical_formula_sum   'Ca1 La2 Mg1'
_cell_volume   139.93
_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  0.0  0.8  1.0
  La  La1  1  0.9  0.43  0.95  1.0
  La  La2  1  0.9  0.43  0.65  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0

data_CaLa2Mg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   4.86
_cell_length_c   7.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Mg
_chemical_formula_sum   'Ca1 La2 Mg1'
_cell_volume   139.93
_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  0.0  0.8  1.0
  La  La1  1  0.9  0.43  0.65  1.0
  La  La2  1  0.9  0.43  0.95  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0

Ca La La Mg