data_[Ca1Al2Te1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.8549]
_cell_length_b [3.8549]
_cell_length_c [6.5790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CaAl2Te]
_chemical_formula_sum '[Ca1 Al2 Te1]'
_cell_volume [97.7662]
_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  0.0000  0.0000  0.4996  1
  Al  Al1  1  0.0000  0.0000  0.0293  1
  Al  Al2  1  0.5000  0.5000  0.2036  1
  Te  Te3  1  0.5000  0.5000  0.7675  1
]