data_ZrCr2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.51
_cell_length_b   8.51
_cell_length_c   8.51
_cell_angle_alpha   19.76
_cell_angle_beta   19.76
_cell_angle_gamma   19.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCr2Tc
_chemical_formula_sum   'Zr1 Cr2 Tc1'
_cell_volume   61.64
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.0  0.0  1.0  1.0
  Cr  Cr1  1  0.0  0.0  0.03  1.0
  Tc  Tc2  1  0.0  0.0  0.51  1.0

data_ZrCr2Tc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.06
_cell_length_b   2.92
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   101.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrCr2Tc
_chemical_formula_sum   'Zr2 Cr4 Tc2'
_cell_volume   123.28
_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
  Zr  Zr0  2  0.0  0.0  0.0  1.0
  Cr  Cr1  2  -0.0  0.0  0.97  1.0
  Cr  Cr2  2  -0.0  0.0  0.0  1.0
  Tc  Tc3  2  -0.0  0.0  0.49  1.0

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