data_ZrTc2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   4.44
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   104.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTc2As
_chemical_formula_sum   'Zr1 Tc2 As1'
_cell_volume   65.86
_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  0.97  0.22  0.54  1.0
  Tc  Tc1  1  0.31  0.22  0.09  1.0
  Tc  Tc2  1  0.04  0.0  1.0  1.0
  As  As0  1  0.3  0.0  0.69  1.0

data_ZrTc2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.44
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   104.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTc2As
_chemical_formula_sum   'Zr1 Tc2 As1'
_cell_volume   65.86
_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  Zr0  1  0.97  0.22  0.54  1.0
  Tc  Tc1  1  0.04  0.0  1.0  1.0
  Tc  Tc2  1  0.31  0.22  0.09  1.0
  As  As3  1  0.3  0.0  0.69  1.0

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