data_LiCoAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   142.2
_cell_angle_beta   142.2
_cell_angle_gamma   54.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCoAs
_chemical_formula_sum   'Li1 Co1 As1'
_cell_volume   39.05
_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  Li2  1  0.0  0.0  0.58  1.0
  Co  Co1  1  0.0  0.0  0.99  1.0
  As  As0  1  0.0  0.0  0.19  1.0

data_LiCoAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   4.71
_cell_angle_alpha   90.0
_cell_angle_beta   117.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiCoAs
_chemical_formula_sum   'Li2 Co2 As2'
_cell_volume   78.09
_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  0.0  0.0  0.42  1.0
  Co  Co1  2  0.0  0.0  0.01  1.0
  As  As2  2  0.0  0.0  0.81  1.0

Li Co As
Li Co As 0 2 o o o 0 1 o o o 1 2 o o + 