data_Ca2GaTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   4.61
_cell_angle_alpha   114.05
_cell_angle_beta   114.05
_cell_angle_gamma   45.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2GaTc
_chemical_formula_sum   'Ca2 Ga1 Tc1'
_cell_volume   87.58
_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  0.03  0.0  0.04  1.0
  Ca  Ca1  1  0.95  0.0  0.09  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.99  0.0  0.07  1.0

data_Ca2GaTc
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.23
_cell_length_b   4.61
_cell_length_c   5.44
_cell_angle_alpha   114.05
_cell_angle_beta   112.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2GaTc
_chemical_formula_sum   'Ca2 Ga1 Tc1'
_cell_volume   87.58
_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  0.04  0.03  1.0
  Ca  Ca1  1  0.0  0.09  0.95  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.0  0.07  0.99  1.0

Ca Ca Ga Tc