data_[Zr1Ta1In2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ta  1.5000  1.4500  0.8200
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.7542]
_cell_length_b [3.7542]
_cell_length_c [6.1883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [ZrTaIn2]
_chemical_formula_sum '[Zr1 Ta1 In2]'
_cell_volume [87.2186]
_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
[
  Zr  Zr0  1  0.5000  0.5000  0.7286  1
  Ta  Ta1  1  0.0000  0.0000  0.5157  1
  In  In2  1  0.0000  0.0000  0.9993  1
  In  In3  1  0.5000  0.5000  0.2564  1
]