data_ZrSi2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   5.09
_cell_angle_alpha   112.76
_cell_angle_beta   112.76
_cell_angle_gamma   47.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSi2Mo
_chemical_formula_sum   'Zr1 Si2 Mo1'
_cell_volume   67.18
_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  0.0  1.0
  Si  Si1  1  0.42  0.0  0.52  1.0
  Si  Si2  1  0.51  0.0  0.09  1.0
  Mo  Mo0  1  0.97  0.0  0.31  1.0

data_ZrSi2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   4.43
_cell_length_c   5.09
_cell_angle_alpha   112.76
_cell_angle_beta   90.0
_cell_angle_gamma   114.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSi2Mo
_chemical_formula_sum   'Zr1 Si2 Mo1'
_cell_volume   67.18
_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  0.0  0.0  1.0
  Si  Si1  1  0.0  0.49  0.91  1.0
  Si  Si2  1  0.0  0.58  0.48  1.0
  Mo  Mo3  1  0.0  0.03  0.69  1.0

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