data_[Ca4Ta4Mn8]
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
  Mn  1.5500  1.4000  0.6483
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6190]
_cell_length_b [6.6190]
_cell_length_c [6.6190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CaTaMn2]
_chemical_formula_sum '[Ca4 Ta4 Mn8]'
_cell_volume [289.9820]
_cell_formula_units_Z [4]
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  4  0.0000  0.0000  0.5000  1
  Ta  Ta1  4  0.2500  0.2500  0.2500  1
  Mn  Mn2  4  0.0000  0.0000  0.0000  1
  Mn  Mn3  4  0.2500  0.2500  0.7500  1
]