data_LaZrMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.05
_cell_angle_alpha   113.35
_cell_angle_beta   113.35
_cell_angle_gamma   33.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrMo2
_chemical_formula_sum   'La1 Zr1 Mo2'
_cell_volume   86.72
_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
  La  La0  1  0.36  0.0  0.47  1.0
  Zr  Zr3  1  0.46  0.0  0.27  1.0
  Mo  Mo1  1  0.25  0.0  0.19  1.0
  Mo  Mo2  1  0.51  0.0  0.96  1.0

data_LaZrMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   5.05
_cell_length_c   5.82
_cell_angle_alpha   113.35
_cell_angle_beta   106.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrMo2
_chemical_formula_sum   'La1 Zr1 Mo2'
_cell_volume   86.72
_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
  La  La0  1  0.0  0.47  0.36  1.0
  Zr  Zr1  1  0.0  0.27  0.46  1.0
  Mo  Mo2  1  0.0  0.19  0.25  1.0
  Mo  Mo3  1  0.0  0.96  0.51  1.0

La Zr Mo Mo