data_Ca2CrAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   4.92
_cell_angle_alpha   111.77
_cell_angle_beta   111.77
_cell_angle_gamma   33.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CrAs
_chemical_formula_sum   'Ca2 Cr1 As1'
_cell_volume   100.08
_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  0.33  0.0  0.19  1.0
  Ca  Ca2  1  0.53  0.0  0.34  1.0
  Cr  Cr3  1  0.45  0.0  0.02  1.0
  As  As0  1  0.96  0.0  0.24  1.0

data_Ca2CrAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   4.92
_cell_length_c   6.31
_cell_angle_alpha   111.77
_cell_angle_beta   106.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CrAs
_chemical_formula_sum   'Ca2 Cr1 As1'
_cell_volume   100.08
_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  0.19  0.33  1.0
  Ca  Ca1  1  0.0  0.34  0.53  1.0
  Cr  Cr2  1  0.0  0.02  0.45  1.0
  As  As3  1  0.0  0.24  0.96  1.0

Ca Ca Cr As