data_Co2TcMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   132.11
_cell_angle_beta   132.11
_cell_angle_gamma   70.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2TcMo
_chemical_formula_sum   'Co2 Tc1 Mo1'
_cell_volume   50.9
_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
  Co  Co0  1  0.0  0.85  0.86  1.0
  Co  Co1  1  0.85  0.0  0.86  1.0
  Tc  Tc3  1  0.0  0.0  0.73  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0

data_Co2TcMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   125.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Co2TcMo
_chemical_formula_sum   'Co4 Tc2 Mo2'
_cell_volume   101.81
_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
  Co  Co0  4  0.06  0.08  0.98  1.0
  Tc  Tc1  2  0.27  0.0  0.27  1.0
  Mo  Mo2  2  0.0  0.0  0.0  1.0

Co Co Tc Mo
Co Co Tc Mo 0 3 o + + 0 2 o + o 1 3 + o + 1 2 + o o 2 3 o o + 