data_LiMoAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   138.98
_cell_angle_beta   138.98
_cell_angle_gamma   59.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMoAs2
_chemical_formula_sum   'Li1 Mo1 As2'
_cell_volume   63.07
_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  Li2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.85  0.0  0.3  1.0
  As  As0  1  0.0  0.0  0.59  1.0
  As  As1  1  0.0  0.85  0.3  1.0

data_LiMoAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   5.29
_cell_angle_alpha   110.51
_cell_angle_beta   110.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMoAs2
_chemical_formula_sum   'Li1 Mo1 As2'
_cell_volume   63.07
_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  Li0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.3  0.44  0.44  1.0
  As  As2  1  0.44  0.3  0.44  1.0
  As  As3  1  0.59  0.59  0.59  1.0

Li Mo As As
Li Mo As As 0 1 - o o 0 3 o - o 0 2 o o - 1 3 + - o 1 2 + o o 2 3 o - o 