data_CaMgSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   9.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgSb2
_chemical_formula_sum   'Ca1 Mg1 Sb2'
_cell_volume   111.63
_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  0.68  0.68  0.93  1.0
  Mg  Mg1  1  0.0  0.0  0.56  1.0
  Sb  Sb2  1  0.68  0.68  0.55  1.0
  Sb  Sb3  1  0.0  0.0  0.64  1.0

data_CaMgSb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   9.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaMgSb2
_chemical_formula_sum   'Ca2 Mg2 Sb4'
_cell_volume   223.25
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.18  0.5  0.93  1.0
  Mg  Mg1  2  0.0  0.0  0.56  1.0
  Sb  Sb2  2  0.0  0.0  0.64  1.0
  Sb  Sb3  2  0.18  0.5  0.55  1.0

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