data_LaMn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   43.0
_cell_angle_beta   43.0
_cell_angle_gamma   43.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMn2Se
_chemical_formula_sum   'La1 Mn2 Se1'
_cell_volume   76.21
_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  0.0  0.68  1.0
  Mn  Mn1  1  0.0  0.0  0.45  1.0
  Mn  Mn2  1  0.0  0.0  0.92  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_LaMn2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.18
_cell_length_b   4.14
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   115.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaMn2Se
_chemical_formula_sum   'La2 Mn4 Se2'
_cell_volume   152.42
_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  2  0.0  0.0  0.68  1.0
  Mn  Mn1  2  0.0  0.0  0.45  1.0
  Mn  Mn2  2  0.0  0.0  0.92  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

La Mn Mn Se
La Mn Mn Se 0 1 o o o 0 2 o o o 2 3 o o + 