data_Zr2GaMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   4.41
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   102.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2GaMo
_chemical_formula_sum   'Zr2 Ga1 Mo1'
_cell_volume   77.78
_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  0.31  0.0  0.71  1.0
  Zr  Zr3  1  0.3  0.21  0.66  1.0
  Ga  Ga0  1  0.58  0.0  0.41  1.0
  Mo  Mo1  1  0.54  0.21  0.04  1.0

data_Zr2GaMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.41
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   102.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2GaMo
_chemical_formula_sum   'Zr2 Ga1 Mo1'
_cell_volume   77.78
_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  0.3  0.21  0.66  1.0
  Zr  Zr1  1  0.31  0.0  0.71  1.0
  Ga  Ga2  1  0.58  0.0  0.41  1.0
  Mo  Mo3  1  0.54  0.21  0.04  1.0

Zr Zr Ga Mo
Zr Zr Ga Mo 0 1 o o o 0 2 o o o 0 3 o o + 1 2 o o o 1 3 o o + 2 3 o o o 