data_CaLaAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   4.54
_cell_angle_alpha   95.7
_cell_angle_beta   95.7
_cell_angle_gamma   40.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaAs2
_chemical_formula_sum   'Ca1 La1 As2'
_cell_volume   106.12
_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  Ca2  1  0.54  0.0  0.69  1.0
  La  La3  1  0.42  0.0  0.96  1.0
  As  As0  1  0.68  0.0  0.86  1.0
  As  As1  1  0.51  0.0  0.78  1.0

data_CaLaAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   4.54
_cell_length_c   6.04
_cell_angle_alpha   95.7
_cell_angle_beta   110.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaAs2
_chemical_formula_sum   'Ca1 La1 As2'
_cell_volume   106.12
_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  0.69  0.54  1.0
  La  La1  1  0.0  0.96  0.42  1.0
  As  As2  1  0.0  0.78  0.51  1.0
  As  As3  1  0.0  0.86  0.68  1.0

Ca La As As