data_[Ca2Ta1Mn1O6]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4225]
_cell_length_b [5.4524]
_cell_length_c [5.6083]
_cell_angle_alpha [118.5145]
_cell_angle_beta [118.7322]
_cell_angle_gamma [90.1164]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2TaMnO6]
_chemical_formula_sum '[Ca2 Ta1 Mn1 O6]'
_cell_volume [121.8560]
_cell_formula_units_Z [1]
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  0.2681  0.7623  0.5299  1.0
  Ta  Ta1  1  0.5000  0.5000  0.0000  1.0
  Mn  Mn2  1  0.0000  0.0000  0.0000  1.0
  O  O3  2  0.1492  0.2384  0.8907  1.0
  O  O4  2  0.3008  0.8085  0.0046  1.0
  O  O5  2  0.3211  0.3219  0.5299  1.0
]