data_LiMoAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.35
_cell_angle_alpha   101.43
_cell_angle_beta   101.43
_cell_angle_gamma   39.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMoAs2
_chemical_formula_sum   'Li1 Mo1 As2'
_cell_volume   64.61
_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  0.18  0.0  0.79  1.0
  Mo  Mo3  1  0.64  0.0  0.7  1.0
  As  As0  1  0.22  0.0  0.7  1.0
  As  As1  1  0.7  0.0  0.45  1.0

data_LiMoAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   4.35
_cell_length_c   4.89
_cell_angle_alpha   101.43
_cell_angle_beta   109.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMoAs2
_chemical_formula_sum   'Li1 Mo1 As2'
_cell_volume   64.61
_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  0.79  0.18  1.0
  Mo  Mo1  1  0.0  0.7  0.64  1.0
  As  As2  1  0.0  0.45  0.7  1.0
  As  As3  1  0.0  0.7  0.22  1.0

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