data_[Ca1In2Sb1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.0332]
_cell_length_b [4.0332]
_cell_length_c [6.8778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CaIn2Sb]
_chemical_formula_sum '[Ca1 In2 Sb1]'
_cell_volume [111.8792]
_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  0.7415  1
  In  In1  1  0.0000  0.0000  0.0244  1
  In  In2  1  0.5000  0.5000  0.2530  1
  Sb  Sb3  1  0.0000  0.0000  0.4810  1
]