data_LaTcBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTcBr2
_chemical_formula_sum   'La1 Tc1 Br2'
_cell_volume   96.63
_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  La2  1  0.09  0.0  0.0  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.09  0.83  0.12  1.0
  Br  Br1  1  0.09  0.17  0.12  1.0

data_LaTcBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.25
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   100.13
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTcBr2
_chemical_formula_sum   'La1 Tc1 Br2'
_cell_volume   96.63
_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  0.0  0.09  0.0  1.0
  Tc  Tc1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.12  0.09  0.17  1.0
  Br  Br3  1  0.12  0.09  0.83  1.0

La Tc Br Br
La Tc Br Br 0 1 o o o 0 2 o - o 0 3 o o o 1 2 o - o 1 3 o o o 