data_[Ca4Mg4Sb8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.4260]
_cell_length_b [22.8025]
_cell_length_c [4.4607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CaMgSb2]
_chemical_formula_sum '[Ca4 Mg4 Sb8]'
_cell_volume [450.1964]
_cell_formula_units_Z [4]
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  4  0.0000  0.1092  0.0047  1.0
  Mg  Mg1  4  0.0000  0.2502  0.5043  1.0
  Sb  Sb2  4  0.0000  0.3324  0.0042  1.0
  Sb  Sb3  2  0.0000  0.0000  0.5165  1.0
  Sb  Sb4  2  0.0000  0.5000  0.4564  1.0
]