data_[Ca2Ta6]
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
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.5549]
_cell_length_b [4.7480]
_cell_length_c [6.9114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7895]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaTa3]
_chemical_formula_sum '[Ca2 Ta6]'
_cell_volume [180.6030]
_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  0.1994  0.2500  0.9694  1
  Ta  Ta1  2  0.1523  0.2500  0.4682  1
  Ta  Ta2  2  0.3414  0.7500  0.7045  1
  Ta  Ta3  2  0.3718  0.7500  0.3333  1
]