data_[Ca1Cr1C2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cr  1.6600  1.4000  0.9400
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8123]
_cell_length_b [4.9965]
_cell_length_c [6.0800]
_cell_angle_alpha [90.8379]
_cell_angle_beta [111.1660]
_cell_angle_gamma [118.1094]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaCr(CO3)2]
_chemical_formula_sum '[Ca1 Cr1 C2 O6]'
_cell_volume [117.1761]
_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  0.0000  0.0000  0.0000  1.0
  Cr  Cr1  1  0.0000  0.5000  0.5000  1.0
  C  C2  2  0.4995  0.7295  0.2631  1.0
  O  O3  2  0.2361  0.4821  0.2724  1.0
  O  O4  2  0.2383  0.2904  0.7354  1.0
  O  O5  2  0.4999  0.9845  0.2451  1.0
]