data_CaCuTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   2.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuTc2
_chemical_formula_sum   'Ca1 Cu1 Tc2'
_cell_volume   65.05
_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
  Cu  Cu1  1  0.7  0.0  0.0  1.0
  Tc  Tc2  1  0.35  0.65  0.28  1.0
  Tc  Tc3  1  0.35  0.35  0.28  1.0

data_CaCuTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.57
_cell_length_b   5.4
_cell_length_c   5.41
_cell_angle_alpha   119.9
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuTc2
_chemical_formula_sum   'Ca1 Cu1 Tc2'
_cell_volume   65.05
_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
  Cu  Cu1  1  0.0  0.0  0.7  1.0
  Tc  Tc2  1  0.28  0.35  0.7  1.0
  Tc  Tc3  1  0.28  0.65  0.0  1.0

Ca Cu Tc Tc