data_Tm2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   3.84
_cell_length_c   6.37
_cell_angle_alpha   72.49
_cell_angle_beta   35.11
_cell_angle_gamma   72.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2CuO4
_chemical_formula_sum   'Tm2 Cu1 O4'
_cell_volume   85.19
_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  0.72  0.53  0.71  1.0
  Tm  Tm1  1  0.72  1.0  0.71  1.0
  Cu  Cu2  1  0.72  0.76  0.13  1.0
  O  O3  1  0.36  0.88  0.36  1.0
  O  O4  1  0.07  0.65  0.08  1.0
  O  O5  1  0.4  0.76  0.55  1.0
  O  O6  1  0.03  0.76  0.55  1.0

data_Tm2CuO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   6.37
_cell_angle_alpha   107.51
_cell_angle_beta   107.51
_cell_angle_gamma   90.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2CuO4
_chemical_formula_sum   'Tm2 Cu1 O4'
_cell_volume   85.19
_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  0.43  0.71  0.43  1.0
  Tm  Tm1  1  0.96  0.71  0.43  1.0
  Cu  Cu2  1  0.61  0.13  0.85  1.0
  O  O3  1  0.35  0.55  0.58  1.0
  O  O4  1  0.6  0.36  0.72  1.0
  O  O5  1  0.71  0.55  0.95  1.0
  O  O6  1  0.8  0.08  0.16  1.0

Tm Tm Cu O O O O
Tm Tm Cu O O O O 0 1 o - o 0 1 o o o 0 6 + o o 1 6 + o o 2 3 o o o 2 5 o o o 2 4 + o o 3 6 o o o 3 5 o o o 4 5 o o - 