data_[Ca2Y4Ta2]
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 [Cm]
_cell_length_a [11.0455]
_cell_length_b [3.2904]
_cell_length_c [6.3392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2308]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaY2Ta]
_chemical_formula_sum '[Ca2 Y4 Ta2]'
_cell_volume [228.5623]
_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  0.4904  0.0000  0.4883  1
  Y  Y1  2  0.0100  0.0000  0.0343  1
  Y  Y2  2  0.2522  0.0000  0.7742  1
  Ta  Ta3  2  0.2474  0.5000  0.2033  1
]