data_ZrTeMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   138.33
_cell_angle_beta   138.33
_cell_angle_gamma   60.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTeMo2
_chemical_formula_sum   'Zr1 Te1 Mo2'
_cell_volume   74.99
_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  Te2  1  0.0  0.0  0.8  1.0
  Mo  Mo0  1  0.98  0.0  0.4  1.0
  Mo  Mo1  1  0.0  0.98  0.4  1.0

data_ZrTeMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   120.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTeMo2
_chemical_formula_sum   'Zr2 Te2 Mo4'
_cell_volume   149.98
_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  0.2  0.0  0.2  1.0
  Mo  Mo2  4  0.09  0.49  0.57  1.0

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