data_CsMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   4.91
_cell_length_c   8.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg3
_chemical_formula_sum   'Cs1 Mg3'
_cell_volume   155.53
_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
  Cs  Cs0  1  0.88  0.46  0.16  1.0
  Mg  Mg1  1  0.0  0.46  0.6  1.0
  Mg  Mg2  1  0.0  0.0  0.79  1.0
  Mg  Mg3  1  0.88  0.0  0.32  1.0

data_CsMg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   4.91
_cell_length_c   8.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg3
_chemical_formula_sum   'Cs1 Mg3'
_cell_volume   155.53
_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
  Cs  Cs0  1  0.88  0.46  0.16  1.0
  Mg  Mg1  1  0.0  0.0  0.79  1.0
  Mg  Mg2  1  0.0  0.46  0.6  1.0
  Mg  Mg3  1  0.88  0.0  0.32  1.0

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