data_CaTcBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36
_cell_length_b   4.17
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   93.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTcBr2
_chemical_formula_sum   'Ca1 Tc1 Br2'
_cell_volume   97.51
_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
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.02  0.0  0.68  1.0
  Br  Br0  1  0.97  0.08  0.5  1.0
  Br  Br1  1  0.07  0.08  0.87  1.0

data_CaTcBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.36
_cell_length_c   5.38
_cell_angle_alpha   93.33
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTcBr2
_chemical_formula_sum   'Ca1 Tc1 Br2'
_cell_volume   97.51
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.0  0.98  0.32  1.0
  Br  Br2  1  0.92  0.03  0.5  1.0
  Br  Br3  1  0.92  0.93  0.13  1.0

Ca Tc Br Br