data_LaMnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   5.82
_cell_length_c   5.82
_cell_angle_alpha   41.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMnSe2
_chemical_formula_sum   'La1 Mn1 Se2'
_cell_volume   97.71
_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  0.2  0.0  0.55  1.0
  Mn  Mn1  1  0.0  0.0  0.69  1.0
  Se  Se2  1  0.2  0.0  0.35  1.0
  Se  Se3  1  0.0  0.0  0.31  1.0

data_LaMnSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.39
_cell_length_c   5.82
_cell_angle_alpha   90.0
_cell_angle_beta   110.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMnSe2
_chemical_formula_sum   'La1 Mn1 Se2'
_cell_volume   97.71
_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  0.45  0.2  0.45  1.0
  Mn  Mn1  1  0.31  0.0  0.31  1.0
  Se  Se2  1  0.65  0.2  0.65  1.0
  Se  Se3  1  0.69  0.0  0.69  1.0

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