data_LiCaAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   5.48
_cell_angle_alpha   104.87
_cell_angle_beta   104.87
_cell_angle_gamma   47.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaAs2
_chemical_formula_sum   'Li1 Ca1 As2'
_cell_volume   84.05
_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  Li3  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.48  0.0  0.63  1.0
  As  As0  1  0.03  0.0  0.94  1.0
  As  As1  1  0.93  0.0  0.32  1.0

data_LiCaAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   4.65
_cell_length_c   5.48
_cell_angle_alpha   104.87
_cell_angle_beta   90.0
_cell_angle_gamma   113.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaAs2
_chemical_formula_sum   'Li1 Ca1 As2'
_cell_volume   84.05
_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
  Ca  Ca1  1  0.0  0.52  0.37  1.0
  As  As2  1  0.0  0.07  0.68  1.0
  As  As3  1  0.0  0.97  0.06  1.0

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