data_LaMoOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   9.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMoOs2
_chemical_formula_sum   'La1 Mo1 Os2'
_cell_volume   70.8
_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  0.69  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.57  0.0  0.1  1.0
  Os  Os3  1  0.57  0.0  0.28  1.0

data_LaMoOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   9.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMoOs2
_chemical_formula_sum   'La1 Mo1 Os2'
_cell_volume   70.8
_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  0.69  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.57  0.0  0.1  1.0
  Os  Os3  1  0.57  0.0  0.28  1.0

La Mo Os Os
La Mo Os Os 0 0 + + o 0 0 o + o 0 0 + o o 0 1 o o + 1 2 - o o 1 2 o o o 2 3 o o o 