data_[Mg28Ti2Sb2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ti  1.5400  1.4000  0.8517
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [10.3498]
_cell_length_b [6.2863]
_cell_length_c [11.1245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Mg14TiSb]
_chemical_formula_sum '[Mg28 Ti2 Sb2]'
_cell_volume [723.7861]
_cell_formula_units_Z [2]
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
[
  Mg  Mg0  8  0.2506  0.2466  0.0835  1.0
  Mg  Mg1  4  0.0000  0.2498  0.9169  1.0
  Mg  Mg2  4  0.2485  0.0000  0.8344  1.0
  Mg  Mg3  4  0.2511  0.0000  0.3316  1.0
  Mg  Mg4  4  0.5000  0.2485  0.4162  1.0
  Mg  Mg5  2  0.0000  0.0000  0.1667  1.0
  Mg  Mg6  2  0.0000  0.0000  0.6668  1.0
  Ti  Ti7  2  0.5000  0.0000  0.1665  1.0
  Sb  Sb8  2  0.5000  0.0000  0.6678  1.0
]