data_[Ca2Ta2Mn2N6]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6389]
_cell_length_b [3.1598]
_cell_length_c [8.3959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5798]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaTaMnN3]
_chemical_formula_sum '[Ca2 Ta2 Mn2 N6]'
_cell_volume [165.9407]
_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  0.1988  0.2500  0.1684  1.0
  Ta  Ta1  2  0.3214  0.7500  0.8578  1.0
  Mn  Mn2  2  0.0325  0.2500  0.6119  1.0
  N  N3  2  0.1016  0.2500  0.8594  1.0
  N  N4  2  0.1851  0.7500  0.5935  1.0
  N  N5  2  0.4506  0.7500  0.1285  1.0
]