data_La2ZrAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   5.44
_cell_angle_alpha   108.35
_cell_angle_beta   108.35
_cell_angle_gamma   35.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ZrAs
_chemical_formula_sum   'La2 Zr1 As1'
_cell_volume   111.47
_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
  La  La1  1  0.61  0.0  0.69  1.0
  La  La2  1  0.39  0.0  0.46  1.0
  Zr  Zr3  1  0.6  0.0  0.64  1.0
  As  As0  1  0.17  0.0  0.06  1.0

data_La2ZrAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   5.44
_cell_length_c   6.14
_cell_angle_alpha   108.35
_cell_angle_beta   107.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ZrAs
_chemical_formula_sum   'La2 Zr1 As1'
_cell_volume   111.47
_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
  La  La0  1  0.0  0.46  0.39  1.0
  La  La1  1  0.0  0.69  0.61  1.0
  Zr  Zr2  1  0.0  0.64  0.6  1.0
  As  As3  1  0.0  0.06  0.17  1.0

La La Zr As
La La Zr As 0 2 o o o 0 1 o o o 1 2 o o o 1 3 o o o 