data_Zr2TcP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   127.11
_cell_angle_beta   127.11
_cell_angle_gamma   78.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TcP
_chemical_formula_sum   'Zr2 Tc1 P1'
_cell_volume   69.96
_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  Zr2  1  0.0  0.16  0.88  1.0
  Zr  Zr3  1  0.16  0.0  0.88  1.0
  Tc  Tc1  1  0.0  0.0  0.76  1.0
  P  P0  1  0.0  0.0  0.0  1.0

data_Zr2TcP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   4.84
_cell_angle_alpha   90.0
_cell_angle_beta   129.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2TcP
_chemical_formula_sum   'Zr4 Tc2 P2'
_cell_volume   139.91
_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
  Zr  Zr0  4  0.42  0.42  0.72  1.0
  Tc  Tc1  2  0.0  0.0  0.76  1.0
  P  P2  2  0.0  0.0  0.0  1.0

Zr Zr Tc P
Zr Zr Tc P 0 2 o o o 0 3 o o + 1 2 o o o 1 3 o o + 2 3 o o + 