data_[La1Cr1Cu1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Cr  1.6600  1.4000  0.9400
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.6368]
_cell_length_b [4.7334]
_cell_length_c [6.9202]
_cell_angle_alpha [76.1109]
_cell_angle_beta [74.1204]
_cell_angle_gamma [70.8687]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaCrCuO6]
_chemical_formula_sum '[La1 Cr1 Cu1 O6]'
_cell_volume [136.1148]
_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
[
  La  La0  1  0.7545  0.1640  0.7675  1.0
  Cr  Cr1  1  0.5211  0.0430  0.3322  1.0
  Cu  Cu2  1  0.9994  0.4847  0.0284  1.0
  O  O3  1  0.2065  0.2000  0.8697  1.0
  O  O4  1  0.2817  0.3302  0.2064  1.0
  O  O5  1  0.3296  0.8558  0.5287  1.0
  O  O6  1  0.7219  0.1982  0.4210  1.0
  O  O7  1  0.7544  0.6378  0.8436  1.0
  O  O8  1  0.7727  0.8260  0.1612  1.0
]