data_Zr2TaMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   145.65
_cell_angle_beta   128.91
_cell_angle_gamma   63.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TaMo
_chemical_formula_sum   'Zr2 Ta1 Mo1'
_cell_volume   79.74
_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  0.0  0.67  1.0
  Zr  Zr3  1  0.68  0.0  0.59  1.0
  Ta  Ta1  1  0.0  0.45  0.16  1.0
  Mo  Mo0  1  0.0  0.0  0.96  1.0

data_Zr2TaMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.9
_cell_length_c   5.68
_cell_angle_alpha   115.55
_cell_angle_beta   107.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TaMo
_chemical_formula_sum   'Zr2 Ta1 Mo1'
_cell_volume   79.74
_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  0.09  0.41  0.09  1.0
  Zr  Zr1  1  0.33  0.33  0.33  1.0
  Ta  Ta2  1  0.84  0.29  0.29  1.0
  Mo  Mo3  1  0.04  0.04  0.04  1.0

Zr Zr Ta Mo
Zr Zr Ta Mo 0 2 o o + 0 2 o - o 0 1 - o o 0 3 o o o 1 2 + o + 1 3 + o o 2 3 o o - 