data_CrTcAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   130.34
_cell_angle_beta   130.34
_cell_angle_gamma   72.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrTcAs2
_chemical_formula_sum   'Cr1 Tc1 As2'
_cell_volume   58.67
_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
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.97  0.0  0.89  1.0
  As  As0  1  0.0  0.0  0.78  1.0
  As  As1  1  0.0  0.97  0.89  1.0

data_CrTcAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   4.69
_cell_angle_alpha   114.83
_cell_angle_beta   114.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrTcAs2
_chemical_formula_sum   'Cr1 Tc1 As2'
_cell_volume   58.67
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.11  0.0  0.08  1.0
  As  As2  1  0.08  0.97  0.08  1.0
  As  As3  1  0.22  0.0  0.22  1.0

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