data_[Ca1Ta1Sb2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ta  1.5000  1.4500  0.8200
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.0987]
_cell_length_b [3.0987]
_cell_length_c [11.1420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CaTaSb2]
_chemical_formula_sum '[Ca1 Ta1 Sb2]'
_cell_volume [106.9819]
_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  0.5000  0.5000  0.7330  1
  Ta  Ta1  1  0.0000  0.0000  0.4975  1
  Sb  Sb2  1  0.0000  0.0000  0.9633  1
  Sb  Sb3  1  0.5000  0.5000  0.3062  1
]