data_CaCr2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   2.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2Tc
_chemical_formula_sum   'Ca1 Cr2 Tc1'
_cell_volume   61.38
_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
  Cr  Cr1  1  0.31  0.31  0.27  1.0
  Cr  Cr2  1  0.31  0.69  0.27  1.0
  Tc  Tc3  1  0.62  0.0  0.0  1.0

data_CaCr2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.54
_cell_length_b   5.24
_cell_length_c   5.31
_cell_angle_alpha   119.54
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2Tc
_chemical_formula_sum   'Ca1 Cr2 Tc1'
_cell_volume   61.38
_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
  Cr  Cr1  1  0.27  0.31  0.62  1.0
  Cr  Cr2  1  0.27  0.69  1.0  1.0
  Tc  Tc3  1  0.0  0.0  0.62  1.0

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