data_[Ca1Ta1Cr2O6]
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
  Cr  1.6600  1.4000  0.9400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2833]
_cell_length_b [5.3685]
_cell_length_c [5.6911]
_cell_angle_alpha [64.4172]
_cell_angle_beta [89.4997]
_cell_angle_gamma [60.7111]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaTaCr2O6]
_chemical_formula_sum '[Ca1 Ta1 Cr2 O6]'
_cell_volume [122.7003]
_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  1  0.7892  0.4112  0.4025  1.0
  Ta  Ta1  1  0.3175  0.3653  0.9580  1.0
  Cr  Cr2  1  0.0112  0.9779  0.0311  1.0
  Cr  Cr3  1  0.5159  0.9575  0.5600  1.0
  O  O4  1  0.1296  0.5152  0.2188  1.0
  O  O5  1  0.2510  0.8102  0.7810  1.0
  O  O6  1  0.3582  0.9255  0.2380  1.0
  O  O7  1  0.6107  0.1571  0.7742  1.0
  O  O8  1  0.7151  0.1300  0.2404  1.0
  O  O9  1  0.9631  0.4269  0.7809  1.0
]