data_CeMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   6.27
_cell_angle_alpha   144.57
_cell_angle_beta   128.99
_cell_angle_gamma   63.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMg3
_chemical_formula_sum   'Ce1 Mg3'
_cell_volume   109.62
_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
  Ce  Ce0  1  0.0  0.0  0.33  1.0
  Mg  Mg1  1  0.91  0.0  0.63  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Mg  Mg3  1  0.0  0.7  0.7  1.0

data_CeMg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   5.4
_cell_length_c   6.27
_cell_angle_alpha   115.5
_cell_angle_beta   107.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMg3
_chemical_formula_sum   'Ce1 Mg3'
_cell_volume   109.62
_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
  Ce  Ce0  1  0.67  0.67  0.67  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.28  0.37  0.28  1.0
  Mg  Mg3  1  0.3  0.0  0.0  1.0

Ce Mg Mg Mg
Ce Mg Mg Mg 0 1 - o o 0 2 o o o 1 3 + - o 1 2 + o + 2 3 o - - 