data_[Ca1Ta2Fe1]
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
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.0794]
_cell_length_b [3.0794]
_cell_length_c [8.2368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CaTa2Fe]
_chemical_formula_sum '[Ca1 Ta2 Fe1]'
_cell_volume [78.1067]
_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  0.5450  1
  Ta  Ta1  1  0.0000  0.0000  0.9558  1
  Ta  Ta2  1  0.5000  0.5000  0.1943  1
  Fe  Fe3  1  0.5000  0.5000  0.8049  1
]