data_ZrInMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   143.97
_cell_angle_beta   129.69
_cell_angle_gamma   63.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrInMo2
_chemical_formula_sum   'Zr1 In1 Mo2'
_cell_volume   75.41
_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  0.0  0.0  0.57  1.0
  In  In0  1  0.0  0.35  0.45  1.0
  Mo  Mo1  1  0.0  0.0  0.22  1.0
  Mo  Mo2  1  0.71  0.0  0.16  1.0

data_ZrInMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.7
_cell_length_c   5.52
_cell_angle_alpha   115.15
_cell_angle_beta   108.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrInMo2
_chemical_formula_sum   'Zr1 In1 Mo2'
_cell_volume   75.41
_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  0.0  0.57  0.57  1.0
  In  In1  1  0.65  0.1  0.1  1.0
  Mo  Mo2  1  0.0  0.16  0.46  1.0
  Mo  Mo3  1  0.0  0.22  0.22  1.0

Zr In Mo Mo
Zr In Mo Mo 0 3 - o o 0 2 o o o 1 2 o o o 2 3 - o o 