data_CaTi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   146.94
_cell_angle_beta   129.43
_cell_angle_gamma   61.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2As
_chemical_formula_sum   'Ca1 Ti2 As1'
_cell_volume   83.12
_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
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.0  0.49  0.99  1.0
  Ti  Ti3  1  0.66  0.0  0.02  1.0
  As  As0  1  0.0  0.0  0.01  1.0

data_CaTi2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.99
_cell_length_c   5.84
_cell_angle_alpha   115.28
_cell_angle_beta   106.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2As
_chemical_formula_sum   'Ca1 Ti2 As1'
_cell_volume   83.12
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.02  0.36  1.0
  Ti  Ti2  1  0.51  0.5  0.5  1.0
  As  As3  1  0.0  0.01  0.01  1.0

Ca Ti Ti As