data_LaMnSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   3.5
_cell_angle_alpha   92.89
_cell_angle_beta   92.89
_cell_angle_gamma   112.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMnSi2
_chemical_formula_sum   'La1 Mn1 Si2'
_cell_volume   73.06
_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  0.64  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.16  0.02  0.74  1.0
  Si  Si3  1  0.16  0.98  0.74  1.0

data_LaMnSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   112.7
_cell_angle_beta   92.89
_cell_angle_gamma   92.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMnSi2
_chemical_formula_sum   'La1 Mn1 Si2'
_cell_volume   73.06
_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  0.64  0.0  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.74  0.16  0.02  1.0
  Si  Si3  1  0.74  0.16  0.98  1.0

La Mn Si Si
La Mn Si Si 0 1 + o o 1 3 o - - 1 2 o o - 2 3 o - o 