data_Tc2MoAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   136.45
_cell_angle_beta   136.45
_cell_angle_gamma   63.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2MoAs
_chemical_formula_sum   'Tc2 Mo1 As1'
_cell_volume   59.53
_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  Tc2  1  0.0  0.0  0.28  1.0
  Tc  Tc3  1  0.0  0.86  0.14  1.0
  Mo  Mo1  1  0.86  0.0  0.14  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Tc2MoAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   5.03
_cell_angle_alpha   111.78
_cell_angle_beta   111.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2MoAs
_chemical_formula_sum   'Tc2 Mo1 As1'
_cell_volume   59.53
_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  Tc0  1  0.27  0.14  0.27  1.0
  Tc  Tc1  1  0.28  0.28  0.28  1.0
  Mo  Mo2  1  0.14  0.27  0.27  1.0
  As  As3  1  0.0  0.0  0.0  1.0

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