data_[Tm1Cr1Cu1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  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 [4.2324]
_cell_length_b [4.3252]
_cell_length_c [6.9361]
_cell_angle_alpha [88.4576]
_cell_angle_beta [76.1099]
_cell_angle_gamma [77.4509]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TmCrCuO6]
_chemical_formula_sum '[Tm1 Cr1 Cu1 O6]'
_cell_volume [120.2710]
_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
[
  Tm  Tm0  1  0.8136  0.0706  0.7567  1.0
  Cr  Cr1  1  0.4826  0.0934  0.3331  1.0
  Cu  Cu2  1  0.0390  0.4795  0.0224  1.0
  O  O3  1  0.2361  0.8947  0.4809  1.0
  O  O4  1  0.2589  0.1233  0.8759  1.0
  O  O5  1  0.2701  0.3865  0.2209  1.0
  O  O6  1  0.6525  0.2620  0.4816  1.0
  O  O7  1  0.7779  0.8636  0.1565  1.0
  O  O8  1  0.8110  0.5662  0.8306  1.0
]