data_[Ca2Cr4O14]
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 [P2_1]
_cell_length_a [6.9038]
_cell_length_b [7.1417]
_cell_length_c [8.1460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2051]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CaCr2O7]
_chemical_formula_sum '[Ca2 Cr4 O14]'
_cell_volume [379.2833]
_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  0.1234  0.8761  0.6575  1.0
  Cr  Cr1  2  0.1023  0.3573  0.7891  1.0
  Cr  Cr2  2  0.3280  0.3250  0.2001  1.0
  O  O3  2  0.0629  0.2231  0.6102  1.0
  O  O4  2  0.1107  0.8845  0.1782  1.0
  O  O5  2  0.1250  0.4341  0.2176  1.0
  O  O6  2  0.1837  0.5650  0.7517  1.0
  O  O7  2  0.2706  0.2499  0.9771  1.0
  O  O8  2  0.3806  0.1488  0.3277  1.0
  O  O9  2  0.4680  0.9613  0.7523  1.0
]