data_CaZr2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   135.42
_cell_angle_beta   135.42
_cell_angle_gamma   64.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2As
_chemical_formula_sum   'Ca1 Zr2 As1'
_cell_volume   88.78
_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
  Zr  Zr2  1  0.15  0.0  0.39  1.0
  Zr  Zr3  1  0.0  0.0  0.79  1.0
  As  As0  1  0.0  0.15  0.39  1.0

data_CaZr2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   5.68
_cell_angle_alpha   112.29
_cell_angle_beta   112.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2As
_chemical_formula_sum   'Ca1 Zr2 As1'
_cell_volume   88.78
_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
  Zr  Zr1  1  0.39  0.24  0.24  1.0
  Zr  Zr2  1  0.79  0.79  0.79  1.0
  As  As3  1  0.24  0.39  0.24  1.0

Ca Zr Zr As