data_Ca2TcBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   5.0
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TcBr
_chemical_formula_sum   'Ca2 Tc1 Br1'
_cell_volume   103.84
_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  Ca1  1  0.75  0.5  0.3  1.0
  Ca  Ca2  1  0.0  0.0  0.16  1.0
  Tc  Tc3  1  0.75  0.5  0.26  1.0
  Br  Br0  1  0.0  0.0  0.12  1.0

data_Ca2TcBr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.5
_cell_length_b   5.0
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2TcBr
_chemical_formula_sum   'Ca2 Tc1 Br1'
_cell_volume   103.84
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.5  0.16  1.0
  Ca  Ca1  1  0.75  0.0  0.3  1.0
  Tc  Tc2  1  0.75  0.0  0.26  1.0
  Br  Br3  1  0.0  0.5  0.12  1.0

Ca Ca Tc Br