data_La2ZrMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   138.38
_cell_angle_beta   138.38
_cell_angle_gamma   60.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ZrMo
_chemical_formula_sum   'La2 Zr1 Mo1'
_cell_volume   100.04
_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  0.17  0.0  0.65  1.0
  La  La1  1  0.0  0.17  0.65  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.0  0.29  1.0

data_La2ZrMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   120.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La2ZrMo
_chemical_formula_sum   'La4 Zr2 Mo2'
_cell_volume   200.08
_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
  La  La0  4  0.44  0.09  0.53  1.0
  Zr  Zr1  2  0.0  0.0  0.0  1.0
  Mo  Mo2  2  0.21  0.5  0.71  1.0

La La Zr Mo
La La Zr Mo 0 1 o o o 0 3 o o o 1 3 o o o 2 3 o o o 