data_[Ca2Cr4O12]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4469]
_cell_length_b [5.9739]
_cell_length_c [7.1262]
_cell_angle_alpha [90.4927]
_cell_angle_beta [90.5150]
_cell_angle_gamma [91.1811]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaCr2O6]
_chemical_formula_sum '[Ca2 Cr4 O12]'
_cell_volume [231.8131]
_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  1  0.0192  0.8705  0.2477  1
  Ca  Ca1  1  0.4982  0.6410  0.7514  1
  Cr  Cr2  1  0.4313  0.0882  0.9871  1
  Cr  Cr3  1  0.4715  0.1026  0.5020  1
  Cr  Cr4  1  0.9039  0.4165  0.0062  1
  Cr  Cr5  1  0.9764  0.4103  0.4731  1
  O  O6  1  0.0851  0.4566  0.2362  1
  O  O7  1  0.2464  0.8566  0.9639  1
  O  O8  1  0.2766  0.3148  0.9336  1
  O  O9  1  0.2887  0.3450  0.5658  1
  O  O10  1  0.3090  0.8507  0.5122  1
  O  O11  1  0.3927  0.1031  0.2356  1
  O  O12  1  0.5783  0.0418  0.7689  1
  O  O13  1  0.7124  0.6238  0.0640  1
  O  O14  1  0.7806  0.1524  0.0628  1
  O  O15  1  0.8124  0.1555  0.4439  1
  O  O16  1  0.8131  0.6443  0.4799  1
  O  O17  1  0.8879  0.4263  0.7655  1
]