data_TcMo2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   6.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcMo2As
_chemical_formula_sum   'Tc1 Mo2 As1'
_cell_volume   61.18
_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
  Tc  Tc3  1  0.57  0.57  0.14  1.0
  Mo  Mo1  1  0.57  0.57  0.21  1.0
  Mo  Mo2  1  0.0  0.0  0.57  1.0
  As  As0  1  0.0  0.0  0.69  1.0

data_TcMo2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   6.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TcMo2As
_chemical_formula_sum   'Tc2 Mo4 As2'
_cell_volume   122.35
_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
  Tc  Tc0  2  0.07  0.5  0.14  1.0
  Mo  Mo1  2  0.0  0.0  0.57  1.0
  Mo  Mo2  2  0.07  0.5  0.21  1.0
  As  As3  2  0.0  0.0  0.69  1.0

Tc Mo Mo As
Tc Mo Mo As 0 1 o o o 2 3 o o o 