data_LaZr2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   4.8
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   100.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Mn
_chemical_formula_sum   'La1 Zr2 Mn1'
_cell_volume   85.87
_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  0.05  0.4  0.92  1.0
  Zr  Zr2  1  0.05  0.4  0.57  1.0
  Zr  Zr3  1  0.11  0.0  0.38  1.0
  Mn  Mn1  1  0.03  0.0  0.3  1.0

data_LaZr2Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.8
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   100.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Mn
_chemical_formula_sum   'La1 Zr2 Mn1'
_cell_volume   85.87
_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  0.05  0.4  0.92  1.0
  Zr  Zr1  1  0.05  0.4  0.57  1.0
  Zr  Zr2  1  0.11  0.0  0.38  1.0
  Mn  Mn3  1  0.03  0.0  0.3  1.0

La Zr Zr Mn
La Zr Zr Mn 0 1 o o o 1 3 o o o 1 2 o o o 2 3 o o o 