data_LaMn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63
_cell_length_b   3.78
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   99.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMn2Se
_chemical_formula_sum   'La1 Mn2 Se1'
_cell_volume   76.99
_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  0.9  0.89  0.1  1.0
  Mn  Mn1  1  0.95  0.0  0.91  1.0
  Mn  Mn2  1  0.44  0.89  0.97  1.0
  Se  Se3  1  0.71  0.0  0.44  1.0

data_LaMn2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   3.78
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   99.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMn2Se
_chemical_formula_sum   'La1 Mn2 Se1'
_cell_volume   76.99
_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  0.9  0.89  0.1  1.0
  Mn  Mn1  1  0.44  0.89  0.97  1.0
  Mn  Mn2  1  0.95  0.0  0.91  1.0
  Se  Se3  1  0.71  0.0  0.44  1.0

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