data_CaTc2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   6.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTc2Ni
_chemical_formula_sum   'Ca1 Tc2 Ni1'
_cell_volume   68.66
_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  0.55  1.0
  Tc  Tc2  1  0.0  0.0  0.01  1.0
  Tc  Tc3  1  0.57  0.57  0.29  1.0
  Ni  Ni1  1  0.57  0.57  0.52  1.0

data_CaTc2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   6.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTc2Ni
_chemical_formula_sum   'Ca2 Tc4 Ni2'
_cell_volume   137.31
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.55  1.0
  Tc  Tc1  2  0.0  0.0  0.01  1.0
  Tc  Tc2  2  0.07  0.5  0.29  1.0
  Ni  Ni3  2  0.07  0.5  0.52  1.0

Ca Tc Tc Ni
Ca Tc Tc Ni 0 3 - - o 0 3 - o o 0 3 o - o 0 1 o o + 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 1 + o o 1 1 o + o 2 3 o o o 