data_Ca2TcNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   2.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TcNi
_chemical_formula_sum   'Ca2 Tc1 Ni1'
_cell_volume   80.62
_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  0.65  0.91  0.46  1.0
  Ca  Ca1  1  0.65  0.09  0.46  1.0
  Tc  Tc3  1  0.3  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0

data_Ca2TcNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   103.41
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TcNi
_chemical_formula_sum   'Ca2 Tc1 Ni1'
_cell_volume   80.62
_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  0.46  0.65  0.09  1.0
  Ca  Ca1  1  0.46  0.65  0.91  1.0
  Tc  Tc2  1  0.0  0.3  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

Ca Ca Tc Ni