data_LiMoAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   144.68
_cell_angle_beta   144.68
_cell_angle_gamma   50.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMoAs
_chemical_formula_sum   'Li1 Mo1 As1'
_cell_volume   43.24
_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
  Li  Li1  1  0.0  0.0  0.14  1.0
  Mo  Mo2  1  0.0  0.0  0.89  1.0
  As  As0  1  0.0  0.0  0.12  1.0

data_LiMoAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   115.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiMoAs
_chemical_formula_sum   'Li2 Mo2 As2'
_cell_volume   86.48
_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
  Li  Li0  2  0.14  0.0  0.14  1.0
  Mo  Mo1  2  0.39  0.5  0.89  1.0
  As  As2  2  0.12  0.0  0.12  1.0

Li Mo As