data_ZrTe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTe2Mo
_chemical_formula_sum   'Zr1 Te2 Mo1'
_cell_volume   82.56
_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
  Te  Te1  1  0.72  0.72  0.15  1.0
  Te  Te2  1  0.72  0.72  0.83  1.0
  Mo  Mo0  1  0.0  0.0  0.49  1.0

data_ZrTe2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTe2Mo
_chemical_formula_sum   'Zr2 Te4 Mo2'
_cell_volume   165.12
_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  2  0.0  0.0  0.0  1.0
  Te  Te1  2  0.22  0.5  0.15  1.0
  Te  Te2  2  0.22  0.5  0.83  1.0
  Mo  Mo3  2  0.0  0.0  0.49  1.0

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