data_Ca2TcSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   3.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TcSe
_chemical_formula_sum   'Ca2 Tc1 Se1'
_cell_volume   87.93
_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  0.59  0.02  0.75  1.0
  Ca  Ca1  1  0.59  0.98  0.75  1.0
  Tc  Tc3  1  0.18  0.0  0.0  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_Ca2TcSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   102.47
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TcSe
_chemical_formula_sum   'Ca2 Tc1 Se1'
_cell_volume   87.93
_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  0.75  0.59  0.02  1.0
  Ca  Ca1  1  0.75  0.59  0.98  1.0
  Tc  Tc2  1  0.0  0.18  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Ca Ca Tc Se