data_[Ca2Ta4Te2]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.6796]
_cell_length_b [3.4248]
_cell_length_c [4.9584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3346]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaTa2Te]
_chemical_formula_sum '[Ca2 Ta4 Te2]'
_cell_volume [176.4646]
_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
  Ta  Ta1  4  0.2369  0.5000  0.7169  1
  Te  Te2  2  0.0000  0.0000  0.5000  1
]