data_[Ca2Y2Ta4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  Ta  1.5000  1.4500  0.8200
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.7965]
_cell_length_b [3.0729]
_cell_length_c [6.0973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9598]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaYTa2]
_chemical_formula_sum '[Ca2 Y2 Ta4]'
_cell_volume [201.5261]
_cell_formula_units_Z [2]
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  2  0.0000  0.5000  0.0000  1
  Y  Y1  2  0.0000  0.0000  0.5000  1
  Ta  Ta2  4  0.2445  0.5000  0.6920  1
]